butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate

C15H20O3 — CID 135349562

IUPACbutyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1c1ccccc1CO
InChIInChI=1S/C15H20O3/c1-2-3-8-18-15(17)14-9-13(14)12-7-5-4-6-11(12)10-16/h4-7,13-14,16H,2-3,8-10H2,1H3
InChIKeyMHRGSPZDNGUQRS-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds6

About butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate

butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 135349562) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID135349562
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namebutyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1c1ccccc1CO
InChIInChI=1S/C15H20O3/c1-2-3-8-18-15(17)14-9-13(14)12-7-5-4-6-11(12)10-16/h4-7,13-14,16H,2-3,8-10H2,1H3
InChIKeyMHRGSPZDNGUQRS-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135374954
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
propyl 2-[4-(hydroxymethyl)-2-methylphenyl]cyclopropane-1-carboxylate
CID 167287480
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
CID 95631575
butyl (E)-3-(9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)prop-2-enoate
CID 102593052
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
3-pyrazol-1-ylpropyl 2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
CID 86937828

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate (CID 135349562) is butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1CC1c1ccccc1CO.
What is the InChIKey of butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is MHRGSPZDNGUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-8-18-15(17)14-9-13(14)12-7-5-4-6-11(12)10-16/h4-7,13-14,16H,2-3,8-10H2,1H3.
What are the key properties of butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate?
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135349562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).