(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid

C28H49O3P — CID 129151560

IUPAC(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
SMILESC/C(=C\CCC(C)C(=O)O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1P
InChIInChI=1S/C28H49O3P/c1-19(10-7-11-20(2)14-9-15-22(4)28(30)31)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)32/h10,14,18,21-24,26-27,29H,7-9,11-13,15-17,32H2,1-6H3,(H,30,31)/b19-10+,20-14+
InChIKeyIRRKREJWUPACMG-GNUCVDFRSA-N
MW464.67 g/mol
LogP7.56
Rot. Bonds14

About (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid

(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid (PubChem CID 129151560) has the molecular formula C28H49O3P and a molecular weight of 464.67 g/mol. Its IUPAC name is (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid.

Molecular Properties

Compound Name(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
PubChem CID129151560
Molecular FormulaC28H49O3P
Molecular Weight464.67 g/mol
Exact Mass464.34
IUPAC Name(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
SMILESC/C(=C\CCC(C)C(=O)O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1P
InChIInChI=1S/C28H49O3P/c1-19(10-7-11-20(2)14-9-15-22(4)28(30)31)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)32/h10,14,18,21-24,26-27,29H,7-9,11-13,15-17,32H2,1-6H3,(H,30,31)/b19-10+,20-14+
InChIKeyIRRKREJWUPACMG-GNUCVDFRSA-N
XLogP7.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
CID 163107949
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The IUPAC name of (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid (CID 129151560) is (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid.
What is the SMILES notation for (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The canonical SMILES for (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid is C/C(=C\CCC(C)C(=O)O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1P.
What is the InChIKey of (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The InChIKey is IRRKREJWUPACMG-GNUCVDFRSA-N. The full InChI is InChI=1S/C28H49O3P/c1-19(10-7-11-20(2)14-9-15-22(4)28(30)31)12-8-13-21(3)16-17-25-18-26(29)23(5)24(6)27(25)32/h10,14,18,21-24,26-27,29H,7-9,11-13,15-17,32H2,1-6H3,(H,30,31)/b19-10+,20-14+.
What are the key properties of (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid has a molecular weight of 464.67 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid is sourced from PubChem (CID 129151560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).