(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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Related Compounds

(1Z)-3,6-dimethylcyclooctene
CID 159575743
(3S)-3-methylcyclopentene
CID 11018803
1,1'-biphenyl;3-chlorocyclopentene
CID 162026727
2-methylcyclohex-3-ene-1-carbonyl chloride
CID 45081350
5-methylcyclononene
CID 524408
4-methyl-3-methylsulfinylcyclohexene
CID 118892382
1,3-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 23572815
3-methyl-1,2,3,4,4a,7,8,8a-octahydroquinoline
CID 118287962
3-(3-methylcyclopentyl)cycloheptene
CID 163966281
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053
butane;3-methylcyclopentene
CID 143221247

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).