3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

C10H18O3 — CID 176870184

IUPAC3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)CCOC(=O)C1(CO)CC1
InChIInChI=1S/C10H18O3/c1-8(2)3-6-13-9(12)10(7-11)4-5-10/h8,11H,3-7H2,1-2H3
InChIKeyXUMUBTZEZNQBJB-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.35
Rot. Bonds5

About 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 176870184) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID176870184
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCC(C)CCOC(=O)C1(CO)CC1
InChIInChI=1S/C10H18O3/c1-8(2)3-6-13-9(12)10(7-11)4-5-10/h8,11H,3-7H2,1-2H3
InChIKeyXUMUBTZEZNQBJB-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate (CID 176870184) is 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate is CC(C)CCOC(=O)C1(CO)CC1.
What is the InChIKey of 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is XUMUBTZEZNQBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)3-6-13-9(12)10(7-11)4-5-10/h8,11H,3-7H2,1-2H3.
What are the key properties of 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 176870184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).