1-(2-ethynylcyclohexen-1-yl)ethyl acetate

C12H16O2 — CID 121010187

IUPAC1-(2-ethynylcyclohexen-1-yl)ethyl acetate
SMILESC#CC1=C(C(C)OC(C)=O)CCCC1
InChIInChI=1S/C12H16O2/c1-4-11-7-5-6-8-12(11)9(2)14-10(3)13/h1,9H,5-8H2,2-3H3
InChIKeyVPBYKYQWBPJLJO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds2

About 1-(2-ethynylcyclohexen-1-yl)ethyl acetate

1-(2-ethynylcyclohexen-1-yl)ethyl acetate (PubChem CID 121010187) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2-ethynylcyclohexen-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2-ethynylcyclohexen-1-yl)ethyl acetate
PubChem CID121010187
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2-ethynylcyclohexen-1-yl)ethyl acetate
SMILESC#CC1=C(C(C)OC(C)=O)CCCC1
InChIInChI=1S/C12H16O2/c1-4-11-7-5-6-8-12(11)9(2)14-10(3)13/h1,9H,5-8H2,2-3H3
InChIKeyVPBYKYQWBPJLJO-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl but-3-yn-2-yl ester
CID 91704242
Methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate
CID 11333257
1-(2-Methylcyclopenten-1-yl)ethyl acetate
CID 12768648
2-dec-9-ynyl-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 101793274
[(1R)-3-ethynyl-2-methylcyclopent-2-en-1-yl] decanoate
CID 101879215
1-[(1E)-cycloocten-1-yl]prop-2-ynyl 2,2-dimethylpropanoate
CID 102035906
[(1S)-1-(cyclohexen-1-yl)prop-2-ynyl] 2,2-dimethylpropanoate
CID 102399237
(3-Ethynylcyclohept-2-en-1-yl) acetate
CID 134884627
[(2E)-3-ethynylcyclonon-2-en-1-yl] acetate
CID 134884711
[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate
CID 134889930
(3-Ethynylcyclohex-2-en-1-yl) acetate
CID 134897948
Ygszeuwxwasdec-gxdhufhosa-
CID 10537670

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylcyclohexen-1-yl)ethyl acetate?
The IUPAC name of 1-(2-ethynylcyclohexen-1-yl)ethyl acetate (CID 121010187) is 1-(2-ethynylcyclohexen-1-yl)ethyl acetate.
What is the SMILES notation for 1-(2-ethynylcyclohexen-1-yl)ethyl acetate?
The canonical SMILES for 1-(2-ethynylcyclohexen-1-yl)ethyl acetate is C#CC1=C(C(C)OC(C)=O)CCCC1.
What is the InChIKey of 1-(2-ethynylcyclohexen-1-yl)ethyl acetate?
The InChIKey is VPBYKYQWBPJLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-11-7-5-6-8-12(11)9(2)14-10(3)13/h1,9H,5-8H2,2-3H3.
What are the key properties of 1-(2-ethynylcyclohexen-1-yl)ethyl acetate?
1-(2-ethynylcyclohexen-1-yl)ethyl acetate has a molecular weight of 192.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylcyclohexen-1-yl)ethyl acetate is sourced from PubChem (CID 121010187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).