1-chloro-2,2,4-trimethylheptane

C10H21Cl — CID 66059738

IUPAC1-chloro-2,2,4-trimethylheptane
SMILESCCCC(C)CC(C)(C)CCl
InChIInChI=1S/C10H21Cl/c1-5-6-9(2)7-10(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyGZVOENKUFPGTKX-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.08
Rot. Bonds5

About 1-chloro-2,2,4-trimethylheptane

1-chloro-2,2,4-trimethylheptane (PubChem CID 66059738) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 1-chloro-2,2,4-trimethylheptane.

Molecular Properties

Compound Name1-chloro-2,2,4-trimethylheptane
PubChem CID66059738
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name1-chloro-2,2,4-trimethylheptane
SMILESCCCC(C)CC(C)(C)CCl
InChIInChI=1S/C10H21Cl/c1-5-6-9(2)7-10(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyGZVOENKUFPGTKX-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(5R)-3,3,5-trimethyloctane
CID 143538899
1,1,1-trichloro-3-methylhexane
CID 23264412
3,3-bis(chloromethyl)-2,5-dimethyloctane
CID 79447223
3,6,6,8-tetramethylundecane
CID 90718379
4,6,6-trimethyldodecane
CID 123621829
3,3,5,7-tetramethyldecane
CID 57491663
2,2,4,4,6-pentamethylnonanoic acid
CID 143847726
4,7,7,10-tetramethyltridecane
CID 123261465
1-chloro-4-ethyl-2,2-dimethyloctane
CID 66060389
1-bromo-2-(bromomethyl)-2,4-dimethylheptane
CID 79453962
3,3,5-trimethylnonane
CID 53424862
4-methylheptane
CID 91413347

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2,4-trimethylheptane?
The IUPAC name of 1-chloro-2,2,4-trimethylheptane (CID 66059738) is 1-chloro-2,2,4-trimethylheptane.
What is the SMILES notation for 1-chloro-2,2,4-trimethylheptane?
The canonical SMILES for 1-chloro-2,2,4-trimethylheptane is CCCC(C)CC(C)(C)CCl.
What is the InChIKey of 1-chloro-2,2,4-trimethylheptane?
The InChIKey is GZVOENKUFPGTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-5-6-9(2)7-10(3,4)8-11/h9H,5-8H2,1-4H3.
What are the key properties of 1-chloro-2,2,4-trimethylheptane?
1-chloro-2,2,4-trimethylheptane has a molecular weight of 176.73 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2,4-trimethylheptane is sourced from PubChem (CID 66059738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).