(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid

C10H16O2 — CID 71352376

IUPAC(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid
SMILESCCC[C@@H]1C=C[C@@H](C(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6,8-9H,2-3,5,7H2,1H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyMUWNKCCHAPTJCU-RKDXNWHRSA-N
MW168.24 g/mol
LogP2.45
Rot. Bonds3

About (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid

(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid (PubChem CID 71352376) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid
PubChem CID71352376
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid
SMILESCCC[C@@H]1C=C[C@@H](C(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6,8-9H,2-3,5,7H2,1H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyMUWNKCCHAPTJCU-RKDXNWHRSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid (CID 71352376) is (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid is CCC[C@@H]1C=C[C@@H](C(=O)O)CC1.
What is the InChIKey of (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is MUWNKCCHAPTJCU-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4,6,8-9H,2-3,5,7H2,1H3,(H,11,12)/t8-,9-/m1/s1.
What are the key properties of (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid?
(1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-propylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 71352376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).