3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C40H54O2 — CID 87443090

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C2OC2(C)C)C(C)(C)C(O)CC1
InChIInChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKeyOMKOWCZOYTTYAI-OWPBGTIHSA-N
MW566.87 g/mol
LogP10.73
Rot. Bonds12

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 87443090) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID87443090
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C2OC2(C)C)C(C)(C)C(O)CC1
InChIInChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,30-16+,31-17+,32-20+,33-22+,34-23+
InChIKeyOMKOWCZOYTTYAI-OWPBGTIHSA-N
XLogP10.73
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 87443090) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C2OC2(C)C)C(C)(C)C(O)CC1.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is OMKOWCZOYTTYAI-OWPBGTIHSA-N. The full InChI is InChI=1S/C40H54O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-25,27,29,37-38,41H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,27-24+,29-25+,30-16+,31-17+,32-20+,33-22+,34-23+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 566.87 g/mol, XLogP of 10.73, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 87443090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).