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

C12H16 — CID 556396

IUPAC1,2-bis(prop-2-ynyl)cyclohexane
SMILESC#CCC1CCCCC1CC#C
InChIInChI=1S/C12H16/c1-3-7-11-9-5-6-10-12(11)8-4-2/h1-2,11-12H,5-10H2
InChIKeyWHIFVAHFKCDZEM-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.84
Rot. Bonds2

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

1,2-bis(prop-2-ynyl)cyclohexane (PubChem CID 556396) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1,2-bis(prop-2-ynyl)cyclohexane.

Molecular Properties

Compound Name1,2-bis(prop-2-ynyl)cyclohexane
PubChem CID556396
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1,2-bis(prop-2-ynyl)cyclohexane
SMILESC#CCC1CCCCC1CC#C
InChIInChI=1S/C12H16/c1-3-7-11-9-5-6-10-12(11)8-4-2/h1-2,11-12H,5-10H2
InChIKeyWHIFVAHFKCDZEM-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'}

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Related Compounds

(Prop-2-yn-1-yl)cyclohexane
CID 87265
Ethynylcyclohexane
CID 70263
(But-3-yn-1-yl)cyclohexane
CID 15172911
(But-3-yn-2-yl)cyclohexane
CID 54488815
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
(Buta-1,3-diyn-1-yl)cyclohexane
CID 14529098
1-Cyclohexyloct-3-yne
CID 19817989
5-Cyclohexyl-2-methyl-pentin-3
CID 20823880
(Pent-4-yn-1-yl)cyclohexane
CID 15172912
2-Butyn-1-ylcyclohexane
CID 58691513
Cyclohexane, 2-ethynyl-4-methyl-1-(1-methylethyl)-, (1S,2R,4R)-(9CI)
CID 10535031
(1S,2S,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane
CID 10820921

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(prop-2-ynyl)cyclohexane?
The IUPAC name of 1,2-bis(prop-2-ynyl)cyclohexane (CID 556396) is 1,2-bis(prop-2-ynyl)cyclohexane.
What is the SMILES notation for 1,2-bis(prop-2-ynyl)cyclohexane?
The canonical SMILES for 1,2-bis(prop-2-ynyl)cyclohexane is C#CCC1CCCCC1CC#C.
What is the InChIKey of 1,2-bis(prop-2-ynyl)cyclohexane?
The InChIKey is WHIFVAHFKCDZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-3-7-11-9-5-6-10-12(11)8-4-2/h1-2,11-12H,5-10H2.
What are the key properties of 1,2-bis(prop-2-ynyl)cyclohexane?
1,2-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 1,2-bis(prop-2-ynyl)cyclohexane is sourced from PubChem (CID 556396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).