(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid

C25H34O4 — CID 101202075

IUPAC(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\[C@]1(O)[C@@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C25H34O4/c1-18(12-9-13-20(3)23(27)28)10-7-8-11-19(2)14-15-25(29)21(4)16-22(26)17-24(25,5)6/h7-15,21,29H,16-17H2,1-6H3,(H,27,28)/b8-7+,12-9+,15-14+,18-10+,19-11+,20-13+/t21-,25-/m0/s1
InChIKeyDQYZQIRPJFUUOS-YKFWJEOESA-N
MW398.54 g/mol
LogP5.33
Rot. Bonds7

About (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid

(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid (PubChem CID 101202075) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
PubChem CID101202075
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
SMILESCC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\[C@]1(O)[C@@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C25H34O4/c1-18(12-9-13-20(3)23(27)28)10-7-8-11-19(2)14-15-25(29)21(4)16-22(26)17-24(25,5)6/h7-15,21,29H,16-17H2,1-6H3,(H,27,28)/b8-7+,12-9+,15-14+,18-10+,19-11+,20-13+/t21-,25-/m0/s1
InChIKeyDQYZQIRPJFUUOS-YKFWJEOESA-N
XLogP5.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid with MolForge

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Related Compounds

Mispyric acid
CID 11259969
5-((1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl)penta-2,4-dienoic acid
CID 44405883
(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid
CID 44437754
(2Z,4E)-5-[(1S,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 44437936
(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid
CID 146000465
(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 14702799
(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 44437937
(2Z,4E)-5-[(1S,6R)-1-hydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid
CID 44437938
(2Z,4E)-5-[(1R,6S)-1-hydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid
CID 44437939
(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
CID 10925680
(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 46230410
(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid
CID 145978659

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid (CID 101202075) is (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid is CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\[C@]1(O)[C@@H](C)CC(=O)CC1(C)C.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is DQYZQIRPJFUUOS-YKFWJEOESA-N. The full InChI is InChI=1S/C25H34O4/c1-18(12-9-13-20(3)23(27)28)10-7-8-11-19(2)14-15-25(29)21(4)16-22(26)17-24(25,5)6/h7-15,21,29H,16-17H2,1-6H3,(H,27,28)/b8-7+,12-9+,15-14+,18-10+,19-11+,20-13+/t21-,25-/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid?
(2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E)-13-[(1R,6S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-2,6,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 101202075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).