3-chloro-1-(4-methoxybutyl)cycloheptene

C12H21ClO — CID 107384049

IUPAC3-chloro-1-(4-methoxybutyl)cycloheptene
SMILESCOCCCCC1=CC(Cl)CCCC1
InChIInChI=1S/C12H21ClO/c1-14-9-5-4-7-11-6-2-3-8-12(13)10-11/h10,12H,2-9H2,1H3
InChIKeyBUMHMZVITSXFAO-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.91
Rot. Bonds5

About 3-chloro-1-(4-methoxybutyl)cycloheptene

3-chloro-1-(4-methoxybutyl)cycloheptene (PubChem CID 107384049) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 3-chloro-1-(4-methoxybutyl)cycloheptene.

Molecular Properties

Compound Name3-chloro-1-(4-methoxybutyl)cycloheptene
PubChem CID107384049
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name3-chloro-1-(4-methoxybutyl)cycloheptene
SMILESCOCCCCC1=CC(Cl)CCCC1
InChIInChI=1S/C12H21ClO/c1-14-9-5-4-7-11-6-2-3-8-12(13)10-11/h10,12H,2-9H2,1H3
InChIKeyBUMHMZVITSXFAO-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-octylcycloheptene
CID 107383725
3-chloro-1-(2-ethylsulfanylethyl)cycloheptene
CID 107383885
3-chloro-1-(2-methylsulfonylethyl)cycloheptene
CID 107384086
3-chloro-1-(methoxymethyl)cyclopentene
CID 79576989
4-[2-(3-chlorocyclohepten-1-yl)ethyl]-1-methylpyrazole
CID 107384013
3-chloro-1-(propoxymethyl)cyclohexene
CID 79568789
ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
CID 143283081
3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol
CID 107383662
1-[(3-chlorocyclohexen-1-yl)methyl]-3,5-dimethylbenzene
CID 65177498
3-(3-methoxypropyl)cycloheptan-1-one
CID 64503860
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
(3-chlorocyclopenten-1-yl)methylcyclohexane
CID 65175889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methoxybutyl)cycloheptene?
The IUPAC name of 3-chloro-1-(4-methoxybutyl)cycloheptene (CID 107384049) is 3-chloro-1-(4-methoxybutyl)cycloheptene.
What is the SMILES notation for 3-chloro-1-(4-methoxybutyl)cycloheptene?
The canonical SMILES for 3-chloro-1-(4-methoxybutyl)cycloheptene is COCCCCC1=CC(Cl)CCCC1.
What is the InChIKey of 3-chloro-1-(4-methoxybutyl)cycloheptene?
The InChIKey is BUMHMZVITSXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-14-9-5-4-7-11-6-2-3-8-12(13)10-11/h10,12H,2-9H2,1H3.
What are the key properties of 3-chloro-1-(4-methoxybutyl)cycloheptene?
3-chloro-1-(4-methoxybutyl)cycloheptene has a molecular weight of 216.75 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methoxybutyl)cycloheptene is sourced from PubChem (CID 107384049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).