[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C42H72O11 — CID 21024001

IUPAC[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C42H72O11/c1-14-36(50-33(11)46-16-3)30(8)41-37(51-41)25-27(5)19-18-20-28(6)40-29(7)21-22-38(48-31(9)43)42(13,53-34(12)47-17-4)24-23-35(26-39(44)52-40)49-32(10)45-15-2/h18-22,27,29-30,32-38,40-41H,14-17,23-26H2,1-13H3/b19-18+,22-21+,28-20+
InChIKeyASPIPRDNPTXMRB-BINXUUFGSA-N
MW753.03 g/mol
LogP8.24
Rot. Bonds21

About [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 21024001) has the molecular formula C42H72O11 and a molecular weight of 753.03 g/mol. Its IUPAC name is [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID21024001
Molecular FormulaC42H72O11
Molecular Weight753.03 g/mol
Exact Mass752.51
IUPAC Name[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1
InChIInChI=1S/C42H72O11/c1-14-36(50-33(11)46-16-3)30(8)41-37(51-41)25-27(5)19-18-20-28(6)40-29(7)21-22-38(48-31(9)43)42(13,53-34(12)47-17-4)24-23-35(26-39(44)52-40)49-32(10)45-15-2/h18-22,27,29-30,32-38,40-41H,14-17,23-26H2,1-13H3/b19-18+,22-21+,28-20+
InChIKeyASPIPRDNPTXMRB-BINXUUFGSA-N
XLogP8.24
TPSA120.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.03
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 21024001) is [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C(C)C(/C(C)=C/C=C/C(C)CC2OC2C(C)C(CC)OC(C)OCC)OC(=O)C1.
What is the InChIKey of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ASPIPRDNPTXMRB-BINXUUFGSA-N. The full InChI is InChI=1S/C42H72O11/c1-14-36(50-33(11)46-16-3)30(8)41-37(51-41)25-27(5)19-18-20-28(6)40-29(7)21-22-38(48-31(9)43)42(13,53-34(12)47-17-4)24-23-35(26-39(44)52-40)49-32(10)45-15-2/h18-22,27,29-30,32-38,40-41H,14-17,23-26H2,1-13H3/b19-18+,22-21+,28-20+.
What are the key properties of [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 753.03 g/mol, XLogP of 8.24, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-bis(1-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(1-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 21024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).