1-chloro-3,8,8-trimethylnonane

C12H25Cl — CID 170172988

IUPAC1-chloro-3,8,8-trimethylnonane
SMILESCC(CCCl)CCCCC(C)(C)C
InChIInChI=1S/C12H25Cl/c1-11(8-10-13)7-5-6-9-12(2,3)4/h11H,5-10H2,1-4H3
InChIKeyOGLCJEZDVNLLEZ-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.86
Rot. Bonds6

About 1-chloro-3,8,8-trimethylnonane

1-chloro-3,8,8-trimethylnonane (PubChem CID 170172988) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 1-chloro-3,8,8-trimethylnonane.

Molecular Properties

Compound Name1-chloro-3,8,8-trimethylnonane
PubChem CID170172988
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name1-chloro-3,8,8-trimethylnonane
SMILESCC(CCCl)CCCCC(C)(C)C
InChIInChI=1S/C12H25Cl/c1-11(8-10-13)7-5-6-9-12(2,3)4/h11H,5-10H2,1-4H3
InChIKeyOGLCJEZDVNLLEZ-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2,2,13-trimethylpentadecane
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7-chloro-2,2-dimethyloctane
CID 64515628
(5S)-7-chloro-5-methylheptan-1-ol
CID 139766924
CID 175745189
CID 175745189
2,2,3,8,8-pentamethylnonane
CID 57491849
2,2,6-trimethyloctane
CID 522006
1,1,1,21,21,21-hexachloro-11-methylhenicosane
CID 150612565
1,7-dichloro-4-methylheptane
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1-chloro-4,4-dimethylpentane
CID 524245

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,8,8-trimethylnonane?
The IUPAC name of 1-chloro-3,8,8-trimethylnonane (CID 170172988) is 1-chloro-3,8,8-trimethylnonane.
What is the SMILES notation for 1-chloro-3,8,8-trimethylnonane?
The canonical SMILES for 1-chloro-3,8,8-trimethylnonane is CC(CCCl)CCCCC(C)(C)C.
What is the InChIKey of 1-chloro-3,8,8-trimethylnonane?
The InChIKey is OGLCJEZDVNLLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-11(8-10-13)7-5-6-9-12(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 1-chloro-3,8,8-trimethylnonane?
1-chloro-3,8,8-trimethylnonane has a molecular weight of 204.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,8,8-trimethylnonane is sourced from PubChem (CID 170172988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).