(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane

C16H24 — CID 143698564

IUPAC(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane
SMILESC.C#CC1=CC=C(C2CCCCCC2)CC1
InChIInChI=1S/C15H20.CH4/c1-2-13-9-11-15(12-10-13)14-7-5-3-4-6-8-14;/h1,9,11,14H,3-8,10,12H2;1H4
InChIKeyCDZAFSWHAYJWQL-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.87
Rot. Bonds1

About (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane

(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane (PubChem CID 143698564) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane.

Molecular Properties

Compound Name(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane
PubChem CID143698564
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane
SMILESC.C#CC1=CC=C(C2CCCCCC2)CC1
InChIInChI=1S/C15H20.CH4/c1-2-13-9-11-15(12-10-13)14-7-5-3-4-6-8-14;/h1,9,11,14H,3-8,10,12H2;1H4
InChIKeyCDZAFSWHAYJWQL-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-4-methylcyclohexa-1,3-diene;methane
CID 144632405
1-bromo-4-ethynylcyclohexa-1,3-diene
CID 145313146
1,5,6,7,8,8a-hexahydronaphthalen-2-ol
CID 68897886
1-cyclooctylcycloocta-1,3-diene
CID 154370011
1-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
(2-bromo-4-ethynylphenyl)cycloheptane
CID 54072483
3-cycloheptylcyclopent-2-en-1-amine
CID 82925386
3-cyclohexylcyclohex-2-en-1-amine
CID 65171950
3-chloro-1-cyclohexylcyclohexene
CID 65177444
4-cyclohexyl-1,2,3,6-tetrahydropyridine
CID 83682461

Frequently Asked Questions

What is the IUPAC name of (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane?
The IUPAC name of (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane (CID 143698564) is (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane.
What is the SMILES notation for (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane?
The canonical SMILES for (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane is C.C#CC1=CC=C(C2CCCCCC2)CC1.
What is the InChIKey of (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane?
The InChIKey is CDZAFSWHAYJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.CH4/c1-2-13-9-11-15(12-10-13)14-7-5-3-4-6-8-14;/h1,9,11,14H,3-8,10,12H2;1H4.
What are the key properties of (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane?
(4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane has a molecular weight of 216.37 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylcyclohexa-1,3-dien-1-yl)cycloheptane;methane is sourced from PubChem (CID 143698564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).