3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid

C20H30O2 — CID 15241248

IUPAC3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O
InChIInChI=1S/C20H30O2/c1-7-15(4)8-10-18-16(5)9-11-17(14(2)3)20(18,6)13-12-19(21)22/h7-8,17-18H,1-2,5,9-13H2,3-4,6H3,(H,21,22)/b15-8+/t17-,18-,20-/m0/s1
InChIKeyIOAMLRWLTANBPN-CENOODMHSA-N
MW302.46 g/mol
LogP5.54
Rot. Bonds7

About 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid

3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid (PubChem CID 15241248) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid
PubChem CID15241248
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O
InChIInChI=1S/C20H30O2/c1-7-15(4)8-10-18-16(5)9-11-17(14(2)3)20(18,6)13-12-19(21)22/h7-8,17-18H,1-2,5,9-13H2,3-4,6H3,(H,21,22)/b15-8+/t17-,18-,20-/m0/s1
InChIKeyIOAMLRWLTANBPN-CENOODMHSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154776181
3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
CID 161277651
(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608
(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 163084348
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid (CID 15241248) is 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid is C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid?
The InChIKey is IOAMLRWLTANBPN-CENOODMHSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-15(4)8-10-18-16(5)9-11-17(14(2)3)20(18,6)13-12-19(21)22/h7-8,17-18H,1-2,5,9-13H2,3-4,6H3,(H,21,22)/b15-8+/t17-,18-,20-/m0/s1.
What are the key properties of 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid?
3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6S)-1-methyl-3-methylidene-2-[(2E)-3-methylpenta-2,4-dienyl]-6-prop-1-en-2-ylcyclohexyl]propanoic acid is sourced from PubChem (CID 15241248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).