(4-chloro-3,3-dimethylbutan-2-yl) formate

C7H13ClO2 — CID 173200669

IUPAC(4-chloro-3,3-dimethylbutan-2-yl) formate
SMILESCC(OC=O)C(C)(C)CCl
InChIInChI=1S/C7H13ClO2/c1-6(10-5-9)7(2,3)4-8/h5-6H,4H2,1-3H3
InChIKeyQYMWBPVAFYIFMK-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.81
Rot. Bonds4

About (4-chloro-3,3-dimethylbutan-2-yl) formate

(4-chloro-3,3-dimethylbutan-2-yl) formate (PubChem CID 173200669) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is (4-chloro-3,3-dimethylbutan-2-yl) formate.

Molecular Properties

Compound Name(4-chloro-3,3-dimethylbutan-2-yl) formate
PubChem CID173200669
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name(4-chloro-3,3-dimethylbutan-2-yl) formate
SMILESCC(OC=O)C(C)(C)CCl
InChIInChI=1S/C7H13ClO2/c1-6(10-5-9)7(2,3)4-8/h5-6H,4H2,1-3H3
InChIKeyQYMWBPVAFYIFMK-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.81
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 (4-chloro-3,3-dimethylbutan-2-yl) formate?
The IUPAC name of (4-chloro-3,3-dimethylbutan-2-yl) formate (CID 173200669) is (4-chloro-3,3-dimethylbutan-2-yl) formate.
What is the SMILES notation for (4-chloro-3,3-dimethylbutan-2-yl) formate?
The canonical SMILES for (4-chloro-3,3-dimethylbutan-2-yl) formate is CC(OC=O)C(C)(C)CCl.
What is the InChIKey of (4-chloro-3,3-dimethylbutan-2-yl) formate?
The InChIKey is QYMWBPVAFYIFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-6(10-5-9)7(2,3)4-8/h5-6H,4H2,1-3H3.
What are the key properties of (4-chloro-3,3-dimethylbutan-2-yl) formate?
(4-chloro-3,3-dimethylbutan-2-yl) formate has a molecular weight of 164.63 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,3-dimethylbutan-2-yl) formate is sourced from PubChem (CID 173200669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).