3-chloro-3-ethyl-2-methylheptane

C10H21Cl — CID 151352184

IUPAC3-chloro-3-ethyl-2-methylheptane
SMILESCCCCC(Cl)(CC)C(C)C
InChIInChI=1S/C10H21Cl/c1-5-7-8-10(11,6-2)9(3)4/h9H,5-8H2,1-4H3
InChIKeyOMSDGBDOWCJLDD-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.22
Rot. Bonds5

About 3-chloro-3-ethyl-2-methylheptane

3-chloro-3-ethyl-2-methylheptane (PubChem CID 151352184) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 3-chloro-3-ethyl-2-methylheptane.

Molecular Properties

Compound Name3-chloro-3-ethyl-2-methylheptane
PubChem CID151352184
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name3-chloro-3-ethyl-2-methylheptane
SMILESCCCCC(Cl)(CC)C(C)C
InChIInChI=1S/C10H21Cl/c1-5-7-8-10(11,6-2)9(3)4/h9H,5-8H2,1-4H3
InChIKeyOMSDGBDOWCJLDD-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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-ethyl-2-methylheptane?
The IUPAC name of 3-chloro-3-ethyl-2-methylheptane (CID 151352184) is 3-chloro-3-ethyl-2-methylheptane.
What is the SMILES notation for 3-chloro-3-ethyl-2-methylheptane?
The canonical SMILES for 3-chloro-3-ethyl-2-methylheptane is CCCCC(Cl)(CC)C(C)C.
What is the InChIKey of 3-chloro-3-ethyl-2-methylheptane?
The InChIKey is OMSDGBDOWCJLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-5-7-8-10(11,6-2)9(3)4/h9H,5-8H2,1-4H3.
What are the key properties of 3-chloro-3-ethyl-2-methylheptane?
3-chloro-3-ethyl-2-methylheptane has a molecular weight of 176.73 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-ethyl-2-methylheptane is sourced from PubChem (CID 151352184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).