octyl 2-phenylcyclopropane-1-carboxylate

C18H26O2 — CID 91709958

IUPACoctyl 2-phenylcyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CC1c1ccccc1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-10-13-20-18(19)17-14-16(17)15-11-8-7-9-12-15/h7-9,11-12,16-17H,2-6,10,13-14H2,1H3
InChIKeyANWXAJQWYWWNGX-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.69
Rot. Bonds9

About octyl 2-phenylcyclopropane-1-carboxylate

octyl 2-phenylcyclopropane-1-carboxylate (PubChem CID 91709958) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is octyl 2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 2-phenylcyclopropane-1-carboxylate
PubChem CID91709958
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Nameoctyl 2-phenylcyclopropane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CC1c1ccccc1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-10-13-20-18(19)17-14-16(17)15-11-8-7-9-12-15/h7-9,11-12,16-17H,2-6,10,13-14H2,1H3
InChIKeyANWXAJQWYWWNGX-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 2-phenylcyclopropane-1-carboxylate 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

[(E)-dodec-2-enyl] 2-phenylcyclopropane-1-carboxylate
CID 91723847
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290

Frequently Asked Questions

What is the IUPAC name of octyl 2-phenylcyclopropane-1-carboxylate?
The IUPAC name of octyl 2-phenylcyclopropane-1-carboxylate (CID 91709958) is octyl 2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for octyl 2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for octyl 2-phenylcyclopropane-1-carboxylate is CCCCCCCCOC(=O)C1CC1c1ccccc1.
What is the InChIKey of octyl 2-phenylcyclopropane-1-carboxylate?
The InChIKey is ANWXAJQWYWWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-4-5-6-10-13-20-18(19)17-14-16(17)15-11-8-7-9-12-15/h7-9,11-12,16-17H,2-6,10,13-14H2,1H3.
What are the key properties of octyl 2-phenylcyclopropane-1-carboxylate?
octyl 2-phenylcyclopropane-1-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 91709958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).