butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate

C10H18O3 — CID 176639183

IUPACbutyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1(CO)CCC1
InChIInChI=1S/C10H18O3/c1-2-3-7-13-9(12)10(8-11)5-4-6-10/h11H,2-8H2,1H3
InChIKeyNBYYLRLEKKATAH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.49
Rot. Bonds5

About butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate

butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate (PubChem CID 176639183) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
PubChem CID176639183
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namebutyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCCCCOC(=O)C1(CO)CCC1
InChIInChI=1S/C10H18O3/c1-2-3-7-13-9(12)10(8-11)5-4-6-10/h11H,2-8H2,1H3
InChIKeyNBYYLRLEKKATAH-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.49
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

2-(1-butoxycarbonylcyclopentyl)acetic acid
CID 70820633
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
1-(hydroxymethyl)cyclobutane-1-carboperoxoic acid
CID 130328170
pentyl 3-propylpiperidine-3-carboxylate
CID 55166073
3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 176870184

Frequently Asked Questions

What is the IUPAC name of butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate (CID 176639183) is butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate is CCCCOC(=O)C1(CO)CCC1.
What is the InChIKey of butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate?
The InChIKey is NBYYLRLEKKATAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-7-13-9(12)10(8-11)5-4-6-10/h11H,2-8H2,1H3.
What are the key properties of butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate?
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 176639183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).