4-(2-chloroethyl)-4-methylheptane

C10H21Cl — CID 174403008

IUPAC4-(2-chloroethyl)-4-methylheptane
SMILESCCCC(C)(CCC)CCCl
InChIInChI=1S/C10H21Cl/c1-4-6-10(3,7-5-2)8-9-11/h4-9H2,1-3H3
InChIKeyQYHLRXIACQEOCW-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.22
Rot. Bonds6

About 4-(2-chloroethyl)-4-methylheptane

4-(2-chloroethyl)-4-methylheptane (PubChem CID 174403008) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 4-(2-chloroethyl)-4-methylheptane.

Molecular Properties

Compound Name4-(2-chloroethyl)-4-methylheptane
PubChem CID174403008
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name4-(2-chloroethyl)-4-methylheptane
SMILESCCCC(C)(CCC)CCCl
InChIInChI=1S/C10H21Cl/c1-4-6-10(3,7-5-2)8-9-11/h4-9H2,1-3H3
InChIKeyQYHLRXIACQEOCW-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.73
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-4-methylheptane?
The IUPAC name of 4-(2-chloroethyl)-4-methylheptane (CID 174403008) is 4-(2-chloroethyl)-4-methylheptane.
What is the SMILES notation for 4-(2-chloroethyl)-4-methylheptane?
The canonical SMILES for 4-(2-chloroethyl)-4-methylheptane is CCCC(C)(CCC)CCCl.
What is the InChIKey of 4-(2-chloroethyl)-4-methylheptane?
The InChIKey is QYHLRXIACQEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-4-6-10(3,7-5-2)8-9-11/h4-9H2,1-3H3.
What are the key properties of 4-(2-chloroethyl)-4-methylheptane?
4-(2-chloroethyl)-4-methylheptane has a molecular weight of 176.73 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-4-methylheptane is sourced from PubChem (CID 174403008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).