1,3-bis(prop-2-ynyl)cyclohexane

C12H16 — CID 134885344

IUPAC1,3-bis(prop-2-ynyl)cyclohexane
SMILESC#CCC1CCCC(CC#C)C1
InChIInChI=1S/C12H16/c1-3-6-11-8-5-9-12(10-11)7-4-2/h1-2,11-12H,5-10H2
InChIKeyIJFAMRDQSPNGBW-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.84
Rot. Bonds2

About 1,3-bis(prop-2-ynyl)cyclohexane

1,3-bis(prop-2-ynyl)cyclohexane (PubChem CID 134885344) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1,3-bis(prop-2-ynyl)cyclohexane.

Molecular Properties

Compound Name1,3-bis(prop-2-ynyl)cyclohexane
PubChem CID134885344
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1,3-bis(prop-2-ynyl)cyclohexane
SMILESC#CCC1CCCC(CC#C)C1
InChIInChI=1S/C12H16/c1-3-6-11-8-5-9-12(10-11)7-4-2/h1-2,11-12H,5-10H2
InChIKeyIJFAMRDQSPNGBW-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(prop-2-ynyl)cyclohexane 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

(Prop-2-yn-1-yl)cyclohexane
CID 87265
Ethynylcyclohexane
CID 70263
(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Nonyne, 7-methyl-
CID 522420
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
3-Ethynyl-1,1-dimethylcyclohexane
CID 137702141
1,1-Dimethyl-3-(prop-2-yn-1-yl)cyclohexane
CID 165606106
1,2-Di(prop-2-ynyl)cyclohexane
CID 556396
(7R)-7-methylnon-1-yne
CID 13816746
(Buta-1,3-diyn-1-yl)cyclohexane
CID 14529098
1-Cyclohexyloct-3-yne
CID 19817989

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-ynyl)cyclohexane?
The IUPAC name of 1,3-bis(prop-2-ynyl)cyclohexane (CID 134885344) is 1,3-bis(prop-2-ynyl)cyclohexane.
What is the SMILES notation for 1,3-bis(prop-2-ynyl)cyclohexane?
The canonical SMILES for 1,3-bis(prop-2-ynyl)cyclohexane is C#CCC1CCCC(CC#C)C1.
What is the InChIKey of 1,3-bis(prop-2-ynyl)cyclohexane?
The InChIKey is IJFAMRDQSPNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-3-6-11-8-5-9-12(10-11)7-4-2/h1-2,11-12H,5-10H2.
What are the key properties of 1,3-bis(prop-2-ynyl)cyclohexane?
1,3-bis(prop-2-ynyl)cyclohexane has a molecular weight of 160.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-ynyl)cyclohexane is sourced from PubChem (CID 134885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).