14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one

C31H54O4 — CID 71080620

IUPAC14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one
SMILESCCC12OC(C)(CCCC(C)CCCC(C)(O)CCCC(C)C(C)=O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C31H54O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h21-23,28,33-34H,9-20H2,1-8H3
InChIKeyBLNHPYHUZPWQQY-UHFFFAOYSA-N
MW490.77 g/mol
LogP7.46
Rot. Bonds14

About 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one

14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one (PubChem CID 71080620) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one.

Molecular Properties

Compound Name14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one
PubChem CID71080620
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one
SMILESCCC12OC(C)(CCCC(C)CCCC(C)(O)CCCC(C)C(C)=O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C31H54O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h21-23,28,33-34H,9-20H2,1-8H3
InChIKeyBLNHPYHUZPWQQY-UHFFFAOYSA-N
XLogP7.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one?
The IUPAC name of 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one (CID 71080620) is 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one.
What is the SMILES notation for 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one?
The canonical SMILES for 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one is CCC12OC(C)(CCCC(C)CCCC(C)(O)CCCC(C)C(C)=O)CCC1=CC(O)C(C)=C2C.
What is the InChIKey of 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one?
The InChIKey is BLNHPYHUZPWQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O4/c1-9-31-25(5)24(4)28(33)21-27(31)16-20-30(8,35-31)19-11-14-22(2)13-10-17-29(7,34)18-12-15-23(3)26(6)32/h21-23,28,33-34H,9-20H2,1-8H3.
What are the key properties of 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one?
14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one has a molecular weight of 490.77 g/mol, XLogP of 7.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one is sourced from PubChem (CID 71080620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).