3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene

C14H21Cl — CID 126576144

IUPAC3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene
SMILESC=C1CCC(C)(/C(C)=C/C)C=C(C)C1Cl
InChIInChI=1S/C14H21Cl/c1-6-12(4)14(5)8-7-10(2)13(15)11(3)9-14/h6,9,13H,2,7-8H2,1,3-5H3/b12-6+
InChIKeyBNEBMGGLHIWGIT-WUXMJOGZSA-N
MW224.77 g/mol
LogP4.86
Rot. Bonds1

About 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene

3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene (PubChem CID 126576144) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene
PubChem CID126576144
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene
SMILESC=C1CCC(C)(/C(C)=C/C)C=C(C)C1Cl
InChIInChI=1S/C14H21Cl/c1-6-12(4)14(5)8-7-10(2)13(15)11(3)9-14/h6,9,13H,2,7-8H2,1,3-5H3/b12-6+
InChIKeyBNEBMGGLHIWGIT-WUXMJOGZSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.77
LogP ≤ 54.86
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 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene (CID 126576144) is 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene is C=C1CCC(C)(/C(C)=C/C)C=C(C)C1Cl.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene?
The InChIKey is BNEBMGGLHIWGIT-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H21Cl/c1-6-12(4)14(5)8-7-10(2)13(15)11(3)9-14/h6,9,13H,2,7-8H2,1,3-5H3/b12-6+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene?
3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene has a molecular weight of 224.77 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-7-chloro-1,3-dimethyl-6-methylidenecycloheptene is sourced from PubChem (CID 126576144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).