(3-chloro-2-methylpropyl) formate

C5H9ClO2 — CID 54154891

IUPAC(3-chloro-2-methylpropyl) formate
SMILESCC(CCl)COC=O
InChIInChI=1S/C5H9ClO2/c1-5(2-6)3-8-4-7/h4-5H,2-3H2,1H3
InChIKeyBODKTIWFSVYIBN-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.03
Rot. Bonds4

About (3-chloro-2-methylpropyl) formate

(3-chloro-2-methylpropyl) formate (PubChem CID 54154891) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is (3-chloro-2-methylpropyl) formate.

Molecular Properties

Compound Name(3-chloro-2-methylpropyl) formate
PubChem CID54154891
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name(3-chloro-2-methylpropyl) formate
SMILESCC(CCl)COC=O
InChIInChI=1S/C5H9ClO2/c1-5(2-6)3-8-4-7/h4-5H,2-3H2,1H3
InChIKeyBODKTIWFSVYIBN-UHFFFAOYSA-N
XLogP1.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylpropyl) formate?
The IUPAC name of (3-chloro-2-methylpropyl) formate (CID 54154891) is (3-chloro-2-methylpropyl) formate.
What is the SMILES notation for (3-chloro-2-methylpropyl) formate?
The canonical SMILES for (3-chloro-2-methylpropyl) formate is CC(CCl)COC=O.
What is the InChIKey of (3-chloro-2-methylpropyl) formate?
The InChIKey is BODKTIWFSVYIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-5(2-6)3-8-4-7/h4-5H,2-3H2,1H3.
What are the key properties of (3-chloro-2-methylpropyl) formate?
(3-chloro-2-methylpropyl) formate has a molecular weight of 136.58 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylpropyl) formate is sourced from PubChem (CID 54154891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).