dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate

C67H80N2O11 — CID 162055382

IUPACdimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate
SMILESCCCC1(CCC)c2ccccc2-c2cc3c(cc21)N(CCC1OCCO1)/C(=C/C=O)C3(C)C.CCCC1(CCC)c2ccccc2-c2cc3c(cc21)N1CCC2OC(=O)C(C(=O)OC)=CC2=C1C3(C)C.COC(=O)CC(=O)OC
InChIInChI=1S/C32H35NO4.C30H37NO3.C5H8O4/c1-6-13-32(14-7-2)23-11-9-8-10-19(23)20-17-25-26(18-24(20)32)33-15-12-27-21(28(33)31(25,3)4)16-22(29(34)36-5)30(35)37-27;1-5-13-30(14-6-2)23-10-8-7-9-21(23)22-19-25-26(20-24(22)30)31(15-11-28-33-17-18-34-28)27(12-16-32)29(25,3)4;1-8-4(6)3-5(7)9-2/h8-11,16-18,27H,6-7,12-15H2,1-5H3;7-10,12,16,19-20,28H,5-6,11,13-15,17-18H2,1-4H3;3H2,1-2H3/b;27-12+;
InChIKeyYZCKEXWDMXTWTF-LVNZJZDJSA-N
MW1089.38 g/mol
LogP12.55
Rot. Bonds15

About dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate

dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate (PubChem CID 162055382) has the molecular formula C67H80N2O11 and a molecular weight of 1089.38 g/mol. Its IUPAC name is dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate.

Molecular Properties

Compound Namedimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate
PubChem CID162055382
Molecular FormulaC67H80N2O11
Molecular Weight1089.38 g/mol
Exact Mass1088.58
IUPAC Namedimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate
SMILESCCCC1(CCC)c2ccccc2-c2cc3c(cc21)N(CCC1OCCO1)/C(=C/C=O)C3(C)C.CCCC1(CCC)c2ccccc2-c2cc3c(cc21)N1CCC2OC(=O)C(C(=O)OC)=CC2=C1C3(C)C.COC(=O)CC(=O)OC
InChIInChI=1S/C32H35NO4.C30H37NO3.C5H8O4/c1-6-13-32(14-7-2)23-11-9-8-10-19(23)20-17-25-26(18-24(20)32)33-15-12-27-21(28(33)31(25,3)4)16-22(29(34)36-5)30(35)37-27;1-5-13-30(14-6-2)23-10-8-7-9-21(23)22-19-25-26(20-24(22)30)31(15-11-28-33-17-18-34-28)27(12-16-32)29(25,3)4;1-8-4(6)3-5(7)9-2/h8-11,16-18,27H,6-7,12-15H2,1-5H3;7-10,12,16,19-20,28H,5-6,11,13-15,17-18H2,1-4H3;3H2,1-2H3/b;27-12+;
InChIKeyYZCKEXWDMXTWTF-LVNZJZDJSA-N
XLogP12.55
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.38
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate?
The IUPAC name of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate (CID 162055382) is dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate.
What is the SMILES notation for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate?
The canonical SMILES for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate is CCCC1(CCC)c2ccccc2-c2cc3c(cc21)N(CCC1OCCO1)/C(=C/C=O)C3(C)C.CCCC1(CCC)c2ccccc2-c2cc3c(cc21)N1CCC2OC(=O)C(C(=O)OC)=CC2=C1C3(C)C.COC(=O)CC(=O)OC.
What is the InChIKey of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate?
The InChIKey is YZCKEXWDMXTWTF-LVNZJZDJSA-N. The full InChI is InChI=1S/C32H35NO4.C30H37NO3.C5H8O4/c1-6-13-32(14-7-2)23-11-9-8-10-19(23)20-17-25-26(18-24(20)32)33-15-12-27-21(28(33)31(25,3)4)16-22(29(34)36-5)30(35)37-27;1-5-13-30(14-6-2)23-10-8-7-9-21(23)22-19-25-26(20-24(22)30)31(15-11-28-33-17-18-34-28)27(12-16-32)29(25,3)4;1-8-4(6)3-5(7)9-2/h8-11,16-18,27H,6-7,12-15H2,1-5H3;7-10,12,16,19-20,28H,5-6,11,13-15,17-18H2,1-4H3;3H2,1-2H3/b;27-12+;.
What are the key properties of dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate?
dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate has a molecular weight of 1089.38 g/mol, XLogP of 12.55, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethyl-9,9-dipropylindeno[1,2-f]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-7-oxo-22,22-dipropyl-6-oxa-2-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),8,10,14,16,18,20,23-octaene-8-carboxylate is sourced from PubChem (CID 162055382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).