3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one

C20H36O2 — CID 76531752

IUPAC3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one
SMILESCCCC(C)CC(C)C=C(C)C=C(C)C(=O)C(C)C(O)CC
InChIInChI=1S/C20H36O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h12-15,18-19,21H,8-11H2,1-7H3
InChIKeyJXDKPLUHXBSYLP-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.32
Rot. Bonds10

About 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one

3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one (PubChem CID 76531752) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one.

Molecular Properties

Compound Name3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one
PubChem CID76531752
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one
SMILESCCCC(C)CC(C)C=C(C)C=C(C)C(=O)C(C)C(O)CC
InChIInChI=1S/C20H36O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h12-15,18-19,21H,8-11H2,1-7H3
InChIKeyJXDKPLUHXBSYLP-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one?
The IUPAC name of 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one (CID 76531752) is 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one.
What is the SMILES notation for 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one?
The canonical SMILES for 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one is CCCC(C)CC(C)C=C(C)C=C(C)C(=O)C(C)C(O)CC.
What is the InChIKey of 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one?
The InChIKey is JXDKPLUHXBSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h12-15,18-19,21H,8-11H2,1-7H3.
What are the key properties of 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one?
3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one has a molecular weight of 308.51 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one is sourced from PubChem (CID 76531752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).