cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid

C14H18O2 — CID 71363465

IUPACcis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C14H18O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)/t12-,13+/m0/s1
InChIKeyFQXFHROZMDYZCD-QWHCGFSZSA-N
MW218.30 g/mol
LogP3.12
Rot. Bonds3

About cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid

cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid (PubChem CID 71363465) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
PubChem CID71363465
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namecis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1Cc1ccccc1
InChIInChI=1S/C14H18O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)/t12-,13+/m0/s1
InChIKeyFQXFHROZMDYZCD-QWHCGFSZSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid (CID 71363465) is cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1Cc1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid?
The InChIKey is FQXFHROZMDYZCD-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 71363465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).