(3S,5R)-3-chloro-5-methylcycloheptene

C8H13Cl — CID 130778981

IUPAC(3S,5R)-3-chloro-5-methylcycloheptene
SMILESC[C@@H]1CCC=C[C@@H](Cl)C1
InChIInChI=1S/C8H13Cl/c1-7-4-2-3-5-8(9)6-7/h3,5,7-8H,2,4,6H2,1H3/t7-,8-/m1/s1
InChIKeyAFPIQYVEFHXKRL-HTQZYQBOSA-N
MW144.65 g/mol
LogP2.97
Rot. Bonds

About (3S,5R)-3-chloro-5-methylcycloheptene

(3S,5R)-3-chloro-5-methylcycloheptene (PubChem CID 130778981) has the molecular formula C8H13Cl and a molecular weight of 144.65 g/mol. Its IUPAC name is (3S,5R)-3-chloro-5-methylcycloheptene.

Molecular Properties

Compound Name(3S,5R)-3-chloro-5-methylcycloheptene
PubChem CID130778981
Molecular FormulaC8H13Cl
Molecular Weight144.65 g/mol
Exact Mass144.07
IUPAC Name(3S,5R)-3-chloro-5-methylcycloheptene
SMILESC[C@@H]1CCC=C[C@@H](Cl)C1
InChIInChI=1S/C8H13Cl/c1-7-4-2-3-5-8(9)6-7/h3,5,7-8H,2,4,6H2,1H3/t7-,8-/m1/s1
InChIKeyAFPIQYVEFHXKRL-HTQZYQBOSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-chloro-5-methylcycloheptene?
The IUPAC name of (3S,5R)-3-chloro-5-methylcycloheptene (CID 130778981) is (3S,5R)-3-chloro-5-methylcycloheptene.
What is the SMILES notation for (3S,5R)-3-chloro-5-methylcycloheptene?
The canonical SMILES for (3S,5R)-3-chloro-5-methylcycloheptene is C[C@@H]1CCC=C[C@@H](Cl)C1.
What is the InChIKey of (3S,5R)-3-chloro-5-methylcycloheptene?
The InChIKey is AFPIQYVEFHXKRL-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13Cl/c1-7-4-2-3-5-8(9)6-7/h3,5,7-8H,2,4,6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (3S,5R)-3-chloro-5-methylcycloheptene?
(3S,5R)-3-chloro-5-methylcycloheptene has a molecular weight of 144.65 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-chloro-5-methylcycloheptene is sourced from PubChem (CID 130778981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).