(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one

C18H28O2 — CID 89096192

IUPAC(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one
SMILESC/C=C/C=C/C=C/CCC/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)20/h4-9,13-14,20H,10-12,15-16H2,1-3H3/b5-4+,7-6+,9-8+,14-13+
InChIKeyJQYFYLCFXHFWQR-FRUKVIPESA-N
MW276.42 g/mol
LogP4.52
Rot. Bonds10

About (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one

(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one (PubChem CID 89096192) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one.

Molecular Properties

Compound Name(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one
PubChem CID89096192
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one
SMILESC/C=C/C=C/C=C/CCC/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)20/h4-9,13-14,20H,10-12,15-16H2,1-3H3/b5-4+,7-6+,9-8+,14-13+
InChIKeyJQYFYLCFXHFWQR-FRUKVIPESA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one?
The IUPAC name of (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one (CID 89096192) is (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one.
What is the SMILES notation for (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one?
The canonical SMILES for (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one is C/C=C/C=C/C=C/CCC/C=C/C(=O)CCC(C)(C)O.
What is the InChIKey of (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one?
The InChIKey is JQYFYLCFXHFWQR-FRUKVIPESA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(2,3)20/h4-9,13-14,20H,10-12,15-16H2,1-3H3/b5-4+,7-6+,9-8+,14-13+.
What are the key properties of (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one?
(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one has a molecular weight of 276.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one is sourced from PubChem (CID 89096192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).