(E)-2-hydroxy-2-methylhexadec-6-en-5-one

C17H32O2 — CID 58282921

IUPAC(E)-2-hydroxy-2-methylhexadec-6-en-5-one
SMILESCCCCCCCCC/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(2,3)19/h12-13,19H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyTYFPHXWFKZAWKK-OUKQBFOZSA-N
MW268.44 g/mol
LogP4.80
Rot. Bonds12

About (E)-2-hydroxy-2-methylhexadec-6-en-5-one

(E)-2-hydroxy-2-methylhexadec-6-en-5-one (PubChem CID 58282921) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (E)-2-hydroxy-2-methylhexadec-6-en-5-one.

Molecular Properties

Compound Name(E)-2-hydroxy-2-methylhexadec-6-en-5-one
PubChem CID58282921
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(E)-2-hydroxy-2-methylhexadec-6-en-5-one
SMILESCCCCCCCCC/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(2,3)19/h12-13,19H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyTYFPHXWFKZAWKK-OUKQBFOZSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.80
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'}

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Related Compounds

1-Methoxy-1'-hydroxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-on
CID 87443238
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one
CID 87443722
31-Hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one
CID 162920400
31-Hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one
CID 162934999
(E,10R)-14-hydroxy-10,14-dimethylpentadec-7-en-6-one
CID 22814176
(10R)-14-hydroxy-10,14-dimethylpentadec-7-en-6-one
CID 53892553
(6E,10Z,12E,14E)-2-hydroxy-2-methylhexadeca-6,10,12,14-tetraen-5-one
CID 58282919
(6E,10Z)-2-hydroxy-2-methylhexadeca-6,10-dien-5-one
CID 58282920
(Z)-2-hydroxy-2-methylhexadec-9-en-5-one
CID 58282922
(6E,11E,13E,15E)-2-hydroxy-2-methylheptadeca-6,11,13,15-tetraen-5-one
CID 89096192
4-Hydroxy-4-(2,3,9,13-tetramethyl-6-propan-2-ylidenetetradeca-2,8,12-trienyl)cyclohex-2-en-1-one
CID 91602721
(8Z,11Z,14Z,17Z,20Z,23Z)-2-hydroxy-2-methylhexacosa-8,11,14,17,20,23-hexaen-5-one
CID 117838417

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-2-methylhexadec-6-en-5-one?
The IUPAC name of (E)-2-hydroxy-2-methylhexadec-6-en-5-one (CID 58282921) is (E)-2-hydroxy-2-methylhexadec-6-en-5-one.
What is the SMILES notation for (E)-2-hydroxy-2-methylhexadec-6-en-5-one?
The canonical SMILES for (E)-2-hydroxy-2-methylhexadec-6-en-5-one is CCCCCCCCC/C=C/C(=O)CCC(C)(C)O.
What is the InChIKey of (E)-2-hydroxy-2-methylhexadec-6-en-5-one?
The InChIKey is TYFPHXWFKZAWKK-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(2,3)19/h12-13,19H,4-11,14-15H2,1-3H3/b13-12+.
What are the key properties of (E)-2-hydroxy-2-methylhexadec-6-en-5-one?
(E)-2-hydroxy-2-methylhexadec-6-en-5-one has a molecular weight of 268.44 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-2-methylhexadec-6-en-5-one is sourced from PubChem (CID 58282921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).