(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid

C25H36O4 — CID 167698932

IUPAC(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(=C/C=C/C=C(/C)C(=O)O)/C=C/C=C(C)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O
InChIInChI=1S/C25H36O4/c1-19(11-7-8-14-21(3)22(26)27)12-9-13-20(2)15-18-25(29)23(4,5)16-10-17-24(25,6)28/h7-9,11-15,18,28-29H,10,16-17H2,1-6H3,(H,26,27)/b8-7+,12-9+,18-15+,19-11-,20-13-,21-14-/t24-,25-/m1/s1
InChIKeyYBWOXWSKTIHNHZ-SEYSHPTOSA-N
MW400.56 g/mol
LogP5.27
Rot. Bonds7

About (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid

(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid (PubChem CID 167698932) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
PubChem CID167698932
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(=C/C=C/C=C(/C)C(=O)O)/C=C/C=C(C)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O
InChIInChI=1S/C25H36O4/c1-19(11-7-8-14-21(3)22(26)27)12-9-13-20(2)15-18-25(29)23(4,5)16-10-17-24(25,6)28/h7-9,11-15,18,28-29H,10,16-17H2,1-6H3,(H,26,27)/b8-7+,12-9+,18-15+,19-11-,20-13-,21-14-/t24-,25-/m1/s1
InChIKeyYBWOXWSKTIHNHZ-SEYSHPTOSA-N
XLogP5.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
CID 126647164
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2-diol
CID 5365936
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 59446216
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 11588258
17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 162874704
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
CID 162864571
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,26-dodecaenoic acid
CID 50986066
24-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoic acid
CID 162947696
disodium;(12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 172878446
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid (CID 167698932) is (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid is CC(=C/C=C/C=C(/C)C(=O)O)/C=C/C=C(C)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O.
What is the InChIKey of (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is YBWOXWSKTIHNHZ-SEYSHPTOSA-N. The full InChI is InChI=1S/C25H36O4/c1-19(11-7-8-14-21(3)22(26)27)12-9-13-20(2)15-18-25(29)23(4,5)16-10-17-24(25,6)28/h7-9,11-15,18,28-29H,10,16-17H2,1-6H3,(H,26,27)/b8-7+,12-9+,18-15+,19-11-,20-13-,21-14-/t24-,25-/m1/s1.
What are the key properties of (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 167698932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).