3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one

C25H48O3 — CID 175386593

IUPAC3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
SMILESCCC(O)(O)C(=O)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O3/c1-7-25(27,28)24(26)19-11-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h18,20-22,27-28H,7-17,19H2,1-6H3
InChIKeyMFJAMRVZOYHLRC-UHFFFAOYSA-N
MW396.66 g/mol
LogP6.81
Rot. Bonds17

About 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one

3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one (PubChem CID 175386593) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one.

Molecular Properties

Compound Name3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
PubChem CID175386593
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
SMILESCCC(O)(O)C(=O)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O3/c1-7-25(27,28)24(26)19-11-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h18,20-22,27-28H,7-17,19H2,1-6H3
InChIKeyMFJAMRVZOYHLRC-UHFFFAOYSA-N
XLogP6.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
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methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
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(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
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(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
CID 154116695
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
CID 122226049
(E)-5,9,13,17-tetramethyl-1-nitrosooctadec-4-ene
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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one?
The IUPAC name of 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one (CID 175386593) is 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one.
What is the SMILES notation for 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one?
The canonical SMILES for 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one is CCC(O)(O)C(=O)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one?
The InChIKey is MFJAMRVZOYHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-7-25(27,28)24(26)19-11-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h18,20-22,27-28H,7-17,19H2,1-6H3.
What are the key properties of 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one?
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one has a molecular weight of 396.66 g/mol, XLogP of 6.81, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one is sourced from PubChem (CID 175386593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).