(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid

C15H24O4 — CID 102367642

IUPAC(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1[C@H](C)C[C@@H](O)[C@@H](O)C1(C)C)=C\C(=O)O
InChIInChI=1S/C15H24O4/c1-9(7-13(17)18)5-6-11-10(2)8-12(16)14(19)15(11,3)4/h5-7,10-12,14,16,19H,8H2,1-4H3,(H,17,18)/b6-5+,9-7+/t10-,11?,12-,14-/m1/s1
InChIKeyMSGLVYRESMKEPC-WENHMUGBSA-N
MW268.35 g/mol
LogP1.98
Rot. Bonds3

About (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 102367642) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
PubChem CID102367642
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1[C@H](C)C[C@@H](O)[C@@H](O)C1(C)C)=C\C(=O)O
InChIInChI=1S/C15H24O4/c1-9(7-13(17)18)5-6-11-10(2)8-12(16)14(19)15(11,3)4/h5-7,10-12,14,16,19H,8H2,1-4H3,(H,17,18)/b6-5+,9-7+/t10-,11?,12-,14-/m1/s1
InChIKeyMSGLVYRESMKEPC-WENHMUGBSA-N
XLogP1.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.98
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'}

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Launch Full Analysis

Related Compounds

3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
CID 75579748
(2E,4E)-5-[2-(3,5-dimethylphenyl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 21348175
(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118146857
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 155293178
(2E,4E)-3-methyl-5-[(2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 143447931
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
5-[(1R,2R,3S)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 90983188
5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91277290
(2E,4E,6Z,8E)-9-[(1R,4R,5R)-1,4-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 102164793
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
5-[(1S,5S,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 162853925

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid (CID 102367642) is (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/C1[C@H](C)C[C@@H](O)[C@@H](O)C1(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is MSGLVYRESMKEPC-WENHMUGBSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(7-13(17)18)5-6-11-10(2)8-12(16)14(19)15(11,3)4/h5-7,10-12,14,16,19H,8H2,1-4H3,(H,17,18)/b6-5+,9-7+/t10-,11?,12-,14-/m1/s1.
What are the key properties of (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 268.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 102367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).