(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane

C14H19Cl — CID 123578671

IUPAC(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane
SMILESC#CC(C)=C(C=C(C)Cl)C1CCCCC1
InChIInChI=1S/C14H19Cl/c1-4-11(2)14(10-12(3)15)13-8-6-5-7-9-13/h1,10,13H,5-9H2,2-3H3
InChIKeyGZXWYZDUUYNPAJ-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.66
Rot. Bonds2

About (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane

(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane (PubChem CID 123578671) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane.

Molecular Properties

Compound Name(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane
PubChem CID123578671
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane
SMILESC#CC(C)=C(C=C(C)Cl)C1CCCCC1
InChIInChI=1S/C14H19Cl/c1-4-11(2)14(10-12(3)15)13-8-6-5-7-9-13/h1,10,13H,5-9H2,2-3H3
InChIKeyGZXWYZDUUYNPAJ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane?
The IUPAC name of (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane (CID 123578671) is (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane.
What is the SMILES notation for (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane?
The canonical SMILES for (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane is C#CC(C)=C(C=C(C)Cl)C1CCCCC1.
What is the InChIKey of (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane?
The InChIKey is GZXWYZDUUYNPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-4-11(2)14(10-12(3)15)13-8-6-5-7-9-13/h1,10,13H,5-9H2,2-3H3.
What are the key properties of (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane?
(6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane has a molecular weight of 222.76 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-methylhepta-3,5-dien-1-yn-4-yl)cyclohexane is sourced from PubChem (CID 123578671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).