3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane

C40H56O2 — CID 15378100

IUPAC3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane
SMILESCC(/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC1OC1(C)C
InChIInChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37-39(7,8)41-37)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38-40(9,10)42-38/h11-26,37-38H,27-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+
InChIKeyGMJHZCBAXBEVTL-USJAUHPMSA-N
MW568.89 g/mol
LogP11.36
Rot. Bonds16

About 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane

3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane (PubChem CID 15378100) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane
PubChem CID15378100
Molecular FormulaC40H56O2
Molecular Weight568.89 g/mol
Exact Mass568.43
IUPAC Name3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane
SMILESCC(/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC1OC1(C)C
InChIInChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37-39(7,8)41-37)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38-40(9,10)42-38/h11-26,37-38H,27-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+
InChIKeyGMJHZCBAXBEVTL-USJAUHPMSA-N
XLogP11.36
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 511.36
H-Bond Donors ≤ 50
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-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane with MolForge

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Related Compounds

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delta-Carotene-1,2-epoxide
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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,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane (CID 15378100) is 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane is CC(/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane?
The InChIKey is GMJHZCBAXBEVTL-USJAUHPMSA-N. The full InChI is InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37-39(7,8)41-37)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38-40(9,10)42-38/h11-26,37-38H,27-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+.
What are the key properties of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane?
3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane has a molecular weight of 568.89 g/mol, XLogP of 11.36, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-26-(3,3-dimethyloxiran-2-yl)-3,7,11,16,20,24-hexamethylhexacosa-3,5,7,9,11,13,15,17,19,21,23-undecaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 15378100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).