3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane

C40H64O — CID 131750918

IUPAC3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane
SMILESCC(/C=C\C=C(/C)CC/C=C(\C)CCCC(C)C)=C/C=C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChIKeyDAYCXLCMSBTHAA-RVWKVOMOSA-N
MW560.95 g/mol
LogP12.90
Rot. Bonds20

About 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane

3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane (PubChem CID 131750918) has the molecular formula C40H64O and a molecular weight of 560.95 g/mol. Its IUPAC name is 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane
PubChem CID131750918
Molecular FormulaC40H64O
Molecular Weight560.95 g/mol
Exact Mass560.50
IUPAC Name3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane
SMILESCC(/C=C\C=C(/C)CC/C=C(\C)CCCC(C)C)=C/C=C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChIKeyDAYCXLCMSBTHAA-RVWKVOMOSA-N
XLogP12.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.95
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane with MolForge

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Related Compounds

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CID 5459811
delta-Carotene-1,2-epoxide
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3,4,3',4'-Tetrahydrospirilloxanthin
CID 5366411
3,4-Dihydrospheroidene
CID 16061265
3,4-Dihydrospirilloxanthin
CID 16061284
(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
CID 92449689
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
CID 87442367
zeta-Carotene epoxide
CID 131751261
2,3-Oxidosqualene
CID 5366020
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaene
CID 87443299
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaene
CID 87443532
3,4,11',12'-Tetrahydrospheroidene
CID 87443679

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane (CID 131750918) is 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane is CC(/C=C\C=C(/C)CC/C=C(\C)CCCC(C)C)=C/C=C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane?
The InChIKey is DAYCXLCMSBTHAA-RVWKVOMOSA-N. The full InChI is InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+.
What are the key properties of 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane?
3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane has a molecular weight of 560.95 g/mol, XLogP of 12.90, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 131750918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).