4-chloro-4-propylheptane

C10H21Cl — CID 20541592

IUPAC4-chloro-4-propylheptane
SMILESCCCC(Cl)(CCC)CCC
InChIInChI=1S/C10H21Cl/c1-4-7-10(11,8-5-2)9-6-3/h4-9H2,1-3H3
InChIKeyXTWYDWUSMYSOLX-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.36
Rot. Bonds6

About 4-chloro-4-propylheptane

4-chloro-4-propylheptane (PubChem CID 20541592) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 4-chloro-4-propylheptane.

Molecular Properties

Compound Name4-chloro-4-propylheptane
PubChem CID20541592
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name4-chloro-4-propylheptane
SMILESCCCC(Cl)(CCC)CCC
InChIInChI=1S/C10H21Cl/c1-4-7-10(11,8-5-2)9-6-3/h4-9H2,1-3H3
InChIKeyXTWYDWUSMYSOLX-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
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-chloro-4-propylheptane?
The IUPAC name of 4-chloro-4-propylheptane (CID 20541592) is 4-chloro-4-propylheptane.
What is the SMILES notation for 4-chloro-4-propylheptane?
The canonical SMILES for 4-chloro-4-propylheptane is CCCC(Cl)(CCC)CCC.
What is the InChIKey of 4-chloro-4-propylheptane?
The InChIKey is XTWYDWUSMYSOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-4-7-10(11,8-5-2)9-6-3/h4-9H2,1-3H3.
What are the key properties of 4-chloro-4-propylheptane?
4-chloro-4-propylheptane has a molecular weight of 176.73 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-propylheptane is sourced from PubChem (CID 20541592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).