(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one

C28H46O2 — CID 59271371

IUPAC(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
SMILESCC(=C=O)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C28H46O2/c1-21(12-8-13-23(3)20-29)10-7-11-22(2)14-9-18-28(6)19-17-26-16-15-24(4)25(5)27(26)30-28/h12,16,22,24-25,27H,7-11,13-15,17-19H2,1-6H3/b21-12+
InChIKeyHHZHYGBOGGQQDD-CIAFOILYSA-N
MW414.67 g/mol
LogP8.01
Rot. Bonds11

About (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one

(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one (PubChem CID 59271371) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one.

Molecular Properties

Compound Name(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
PubChem CID59271371
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
SMILESCC(=C=O)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C28H46O2/c1-21(12-8-13-23(3)20-29)10-7-11-22(2)14-9-18-28(6)19-17-26-16-15-24(4)25(5)27(26)30-28/h12,16,22,24-25,27H,7-11,13-15,17-19H2,1-6H3/b21-12+
InChIKeyHHZHYGBOGGQQDD-CIAFOILYSA-N
XLogP8.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?
The IUPAC name of (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one (CID 59271371) is (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one.
What is the SMILES notation for (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?
The canonical SMILES for (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one is CC(=C=O)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1.
What is the InChIKey of (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?
The InChIKey is HHZHYGBOGGQQDD-CIAFOILYSA-N. The full InChI is InChI=1S/C28H46O2/c1-21(12-8-13-23(3)20-29)10-7-11-22(2)14-9-18-28(6)19-17-26-16-15-24(4)25(5)27(26)30-28/h12,16,22,24-25,27H,7-11,13-15,17-19H2,1-6H3/b21-12+.
What are the key properties of (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?
(5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one has a molecular weight of 414.67 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one is sourced from PubChem (CID 59271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).