3-chloro-3,4,4-trimethylheptane

C10H21Cl — CID 54446871

IUPAC3-chloro-3,4,4-trimethylheptane
SMILESCCCC(C)(C)C(C)(Cl)CC
InChIInChI=1S/C10H21Cl/c1-6-8-9(3,4)10(5,11)7-2/h6-8H2,1-5H3
InChIKeyVNOFKYBEKYGGBP-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.22
Rot. Bonds4

About 3-chloro-3,4,4-trimethylheptane

3-chloro-3,4,4-trimethylheptane (PubChem CID 54446871) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 3-chloro-3,4,4-trimethylheptane.

Molecular Properties

Compound Name3-chloro-3,4,4-trimethylheptane
PubChem CID54446871
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name3-chloro-3,4,4-trimethylheptane
SMILESCCCC(C)(C)C(C)(Cl)CC
InChIInChI=1S/C10H21Cl/c1-6-8-9(3,4)10(5,11)7-2/h6-8H2,1-5H3
InChIKeyVNOFKYBEKYGGBP-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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 3-chloro-3,4,4-trimethylheptane?
The IUPAC name of 3-chloro-3,4,4-trimethylheptane (CID 54446871) is 3-chloro-3,4,4-trimethylheptane.
What is the SMILES notation for 3-chloro-3,4,4-trimethylheptane?
The canonical SMILES for 3-chloro-3,4,4-trimethylheptane is CCCC(C)(C)C(C)(Cl)CC.
What is the InChIKey of 3-chloro-3,4,4-trimethylheptane?
The InChIKey is VNOFKYBEKYGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-6-8-9(3,4)10(5,11)7-2/h6-8H2,1-5H3.
What are the key properties of 3-chloro-3,4,4-trimethylheptane?
3-chloro-3,4,4-trimethylheptane has a molecular weight of 176.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,4,4-trimethylheptane is sourced from PubChem (CID 54446871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).