25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C42H44O4 — CID 67135026

IUPAC25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESC=CCOc1c2cccc1Cc1cccc(c1OCC(=C)C)Cc1cccc(c1OCC=C)Cc1cccc(c1OCC(=C)C)C2
InChIInChI=1S/C42H44O4/c1-7-21-43-39-31-13-9-14-32(39)24-36-18-12-20-38(42(36)46-28-30(5)6)26-34-16-10-15-33(40(34)44-22-8-2)25-37-19-11-17-35(23-31)41(37)45-27-29(3)4/h7-20H,1-3,5,21-28H2,4,6H3
InChIKeyPTUQCSWTPBZRGQ-UHFFFAOYSA-N
MW612.81 g/mol
LogP9.40
Rot. Bonds12

About 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 67135026) has the molecular formula C42H44O4 and a molecular weight of 612.81 g/mol. Its IUPAC name is 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID67135026
Molecular FormulaC42H44O4
Molecular Weight612.81 g/mol
Exact Mass612.32
IUPAC Name25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESC=CCOc1c2cccc1Cc1cccc(c1OCC(=C)C)Cc1cccc(c1OCC=C)Cc1cccc(c1OCC(=C)C)C2
InChIInChI=1S/C42H44O4/c1-7-21-43-39-31-13-9-14-32(39)24-36-18-12-20-38(42(36)46-28-30(5)6)26-34-16-10-15-33(40(34)44-22-8-2)25-37-19-11-17-35(23-31)41(37)45-27-29(3)4/h7-20H,1-3,5,21-28H2,4,6H3
InChIKeyPTUQCSWTPBZRGQ-UHFFFAOYSA-N
XLogP9.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 67135026) is 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is C=CCOc1c2cccc1Cc1cccc(c1OCC(=C)C)Cc1cccc(c1OCC=C)Cc1cccc(c1OCC(=C)C)C2.
What is the InChIKey of 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is PTUQCSWTPBZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O4/c1-7-21-43-39-31-13-9-14-32(39)24-36-18-12-20-38(42(36)46-28-30(5)6)26-34-16-10-15-33(40(34)44-22-8-2)25-37-19-11-17-35(23-31)41(37)45-27-29(3)4/h7-20H,1-3,5,21-28H2,4,6H3.
What are the key properties of 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 612.81 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,27-bis(2-methylprop-2-enoxy)-26,28-bis(prop-2-enoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 67135026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).