2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid

C10H16O2 — CID 11457906

IUPAC2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1C=C[C@H](C)CC1
InChIInChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,5,7-9H,4,6H2,1-2H3,(H,11,12)/t7-,8?,9-/m0/s1
InChIKeyLKPRKQKBKVJCIS-SMOXQLQSSA-N
MW168.24 g/mol
LogP2.31
Rot. Bonds2

About 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid

2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid (PubChem CID 11457906) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid
PubChem CID11457906
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1C=C[C@H](C)CC1
InChIInChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,5,7-9H,4,6H2,1-2H3,(H,11,12)/t7-,8?,9-/m0/s1
InChIKeyLKPRKQKBKVJCIS-SMOXQLQSSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10402
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5-Norbornene-2-carboxylic acid
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Chaulmoogric Acid
CID 441446
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
9s,13r-12-Oxophytodienoic Acid
CID 14037063
13-(Cyclopent-2-Enyl)Tridecanoic Acid
CID 72853
Dilinoleic acid
CID 232568
Bicyclo[3.3.1]non-6-ene-3-carboxylic acid
CID 361989
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
(R)-(+)-citronellic acid
CID 6999957

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid (CID 11457906) is 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid is CC(C(=O)O)[C@H]1C=C[C@H](C)CC1.
What is the InChIKey of 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid?
The InChIKey is LKPRKQKBKVJCIS-SMOXQLQSSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,5,7-9H,4,6H2,1-2H3,(H,11,12)/t7-,8?,9-/m0/s1.
What are the key properties of 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid?
2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4-methylcyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 11457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).