(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid

C17H28O3 — CID 19705901

IUPAC(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CC(=O)O
InChIInChI=1S/C17H28O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(18)12-17(19)20/h7,9,11,16,18H,5-6,8,10,12H2,1-4H3,(H,19,20)/b14-9+,15-11+
InChIKeyJPXHSQCGXPSEQM-YFVJMOTDSA-N
MW280.41 g/mol
LogP4.24
Rot. Bonds9

About (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid

(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid (PubChem CID 19705901) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
PubChem CID19705901
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CC(=O)O
InChIInChI=1S/C17H28O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(18)12-17(19)20/h7,9,11,16,18H,5-6,8,10,12H2,1-4H3,(H,19,20)/b14-9+,15-11+
InChIKeyJPXHSQCGXPSEQM-YFVJMOTDSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
2-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]butanedioic acid
CID 23216777
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(5E)-6,10-dimethyl-3-sulfanylundeca-5,9-dienoic acid
CID 88700602
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The IUPAC name of (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid (CID 19705901) is (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid.
What is the SMILES notation for (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The canonical SMILES for (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CC(=O)O.
What is the InChIKey of (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
The InChIKey is JPXHSQCGXPSEQM-YFVJMOTDSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-16(18)12-17(19)20/h7,9,11,16,18H,5-6,8,10,12H2,1-4H3,(H,19,20)/b14-9+,15-11+.
What are the key properties of (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid?
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid has a molecular weight of 280.41 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid is sourced from PubChem (CID 19705901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).