(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane

C13H25Cl — CID 83142657

IUPAC(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane
SMILESCC(C)(C)C(CCl)C1CCCCCC1
InChIInChI=1S/C13H25Cl/c1-13(2,3)12(10-14)11-8-6-4-5-7-9-11/h11-12H,4-10H2,1-3H3
InChIKeyLHBHCDSCZWGEDC-UHFFFAOYSA-N
MW216.80 g/mol
LogP4.86
Rot. Bonds2

About (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane

(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane (PubChem CID 83142657) has the molecular formula C13H25Cl and a molecular weight of 216.80 g/mol. Its IUPAC name is (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane.

Molecular Properties

Compound Name(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane
PubChem CID83142657
Molecular FormulaC13H25Cl
Molecular Weight216.80 g/mol
Exact Mass216.16
IUPAC Name(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane
SMILESCC(C)(C)C(CCl)C1CCCCCC1
InChIInChI=1S/C13H25Cl/c1-13(2,3)12(10-14)11-8-6-4-5-7-9-11/h11-12H,4-10H2,1-3H3
InChIKeyLHBHCDSCZWGEDC-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.80
LogP ≤ 54.86
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

(4-cyclohexyl-2,2,5,5-tetramethylhexan-3-yl)cyclohexane
CID 546182
2-cyclopentyl-3,3-dimethyl-N-propylbutan-1-amine
CID 83139413
4,4-dimethylhexan-3-ylcyclohexane;methane
CID 170707005
2-cyclohexyl-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83138862
2-cycloheptyl-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139451
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996
(2-chloro-2-methylnonadecan-3-yl)cyclohexane
CID 70371697
4-amino-3-cycloheptyl-4-methylpentan-1-ol
CID 66092371
2-cyclopropyl-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 104819521
3-cyclohexyl-4-fluoro-4-methylpentanenitrile
CID 105450999
ethane;propan-2-ylcyclohexane;2,2,3-trimethylpentane
CID 143562850
1-cyclohexyl-3,3-dimethylbutane-1,2-diamine
CID 85238914

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane?
The IUPAC name of (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane (CID 83142657) is (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane.
What is the SMILES notation for (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane?
The canonical SMILES for (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane is CC(C)(C)C(CCl)C1CCCCCC1.
What is the InChIKey of (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane?
The InChIKey is LHBHCDSCZWGEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Cl/c1-13(2,3)12(10-14)11-8-6-4-5-7-9-11/h11-12H,4-10H2,1-3H3.
What are the key properties of (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane?
(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane has a molecular weight of 216.80 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,3-dimethylbutan-2-yl)cycloheptane is sourced from PubChem (CID 83142657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).