(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one

C32H50O2 — CID 59271499

IUPAC(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one
SMILESCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)=C=O)CCC1=CC=C(C)C2C
InChIInChI=1S/C32H50O2/c1-8-9-22-32-29(6)28(5)18-19-30(32)20-23-31(7,34-32)21-12-17-26(3)14-10-13-25(2)15-11-16-27(4)24-33/h15,17-19,29H,8-14,16,20-23H2,1-7H3/b25-15+,26-17+
InChIKeyCIJBQCGMRWLCEJ-VUFZMPSASA-N
MW466.75 g/mol
LogP9.41
Rot. Bonds13

About (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one

(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one (PubChem CID 59271499) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one.

Molecular Properties

Compound Name(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one
PubChem CID59271499
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one
SMILESCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)=C=O)CCC1=CC=C(C)C2C
InChIInChI=1S/C32H50O2/c1-8-9-22-32-29(6)28(5)18-19-30(32)20-23-31(7,34-32)21-12-17-26(3)14-10-13-25(2)15-11-16-27(4)24-33/h15,17-19,29H,8-14,16,20-23H2,1-7H3/b25-15+,26-17+
InChIKeyCIJBQCGMRWLCEJ-VUFZMPSASA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.41
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,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one?
The IUPAC name of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one (CID 59271499) is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one.
What is the SMILES notation for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one?
The canonical SMILES for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one is CCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)=C=O)CCC1=CC=C(C)C2C.
What is the InChIKey of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one?
The InChIKey is CIJBQCGMRWLCEJ-VUFZMPSASA-N. The full InChI is InChI=1S/C32H50O2/c1-8-9-22-32-29(6)28(5)18-19-30(32)20-23-31(7,34-32)21-12-17-26(3)14-10-13-25(2)15-11-16-27(4)24-33/h15,17-19,29H,8-14,16,20-23H2,1-7H3/b25-15+,26-17+.
What are the key properties of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one?
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one has a molecular weight of 466.75 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-1,5,10-trien-1-one is sourced from PubChem (CID 59271499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).