(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one

C19H28O2 — CID 167558138

IUPAC(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one
SMILESC/C=C/C=C/C=C\CC/C=C/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C19H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19(2,3)21/h4-9,12-15,21H,10-11,16-17H2,1-3H3/b5-4+,7-6+,9-8-,13-12+,15-14+
InChIKeyVXAAPOGSEPYTAK-JDXPBYPHSA-N
MW288.43 g/mol
LogP4.69
Rot. Bonds10

About (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one

(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one (PubChem CID 167558138) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one.

Molecular Properties

Compound Name(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one
PubChem CID167558138
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one
SMILESC/C=C/C=C/C=C\CC/C=C/C=C/C(=O)CCC(C)(C)O
InChIInChI=1S/C19H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19(2,3)21/h4-9,12-15,21H,10-11,16-17H2,1-3H3/b5-4+,7-6+,9-8-,13-12+,15-14+
InChIKeyVXAAPOGSEPYTAK-JDXPBYPHSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.69
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'}

Analyze (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one with MolForge

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Launch Full Analysis

Related Compounds

12-oxo-ETE
CID 5283162
11-oxo-ETE
CID 101143062
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
12-Oxoicosa-5,8,10,14-tetraenoic acid
CID 3246881
8-oxo-5E,9Z,11Z,14Z-eicosatetraenoic acid
CID 5312977
9-oxo-5E,7Z,11Z,14Z-eicosatetraenoic acid
CID 5312980
11-oxo-5E,8Z,12Z,14Z-Eicosatetraenoic acid
CID 16061117
(5Z,9E,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 71668340
(5Z,7E,11Z,14Z)-9-oxoicosa-5,7,11,14-tetraenoic acid
CID 102033948

Frequently Asked Questions

What is the IUPAC name of (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one?
The IUPAC name of (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one (CID 167558138) is (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one.
What is the SMILES notation for (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one?
The canonical SMILES for (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one is C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)CCC(C)(C)O.
What is the InChIKey of (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one?
The InChIKey is VXAAPOGSEPYTAK-JDXPBYPHSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19(2,3)21/h4-9,12-15,21H,10-11,16-17H2,1-3H3/b5-4+,7-6+,9-8-,13-12+,15-14+.
What are the key properties of (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one?
(6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one has a molecular weight of 288.43 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,12Z,14E,16E)-2-hydroxy-2-methyloctadeca-6,8,12,14,16-pentaen-5-one is sourced from PubChem (CID 167558138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).