cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid

C15H18O4 — CID 164675050

IUPACcis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CC(C(=O)Oc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C15H18O4/c1-10-9-11(7-8-13(10)14(16)17)15(18)19-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,17)/t10-,11?,13+/m0/s1
InChIKeyFAZHRPJJTJTRLF-CCQDYZPNSA-N
MW262.30 g/mol
LogP2.73
Rot. Bonds3

About cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid

cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 164675050) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID164675050
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namecis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CC(C(=O)Oc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C15H18O4/c1-10-9-11(7-8-13(10)14(16)17)15(18)19-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,17)/t10-,11?,13+/m0/s1
InChIKeyFAZHRPJJTJTRLF-CCQDYZPNSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid (CID 164675050) is cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid is C[C@H]1CC(C(=O)Oc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is FAZHRPJJTJTRLF-CCQDYZPNSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-9-11(7-8-13(10)14(16)17)15(18)19-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,16,17)/t10-,11?,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 164675050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).