ethyl 2-prop-1-enylcyclohexane-1-carboxylate

C12H20O2 — CID 123391143

IUPACethyl 2-prop-1-enylcyclohexane-1-carboxylate
SMILESCC=CC1CCCCC1C(=O)OCC
InChIInChI=1S/C12H20O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3,7,10-11H,4-6,8-9H2,1-2H3
InChIKeyXSPHXVWBFQTCBO-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2-prop-1-enylcyclohexane-1-carboxylate

ethyl 2-prop-1-enylcyclohexane-1-carboxylate (PubChem CID 123391143) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-prop-1-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-1-enylcyclohexane-1-carboxylate
PubChem CID123391143
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-prop-1-enylcyclohexane-1-carboxylate
SMILESCC=CC1CCCCC1C(=O)OCC
InChIInChI=1S/C12H20O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3,7,10-11H,4-6,8-9H2,1-2H3
InChIKeyXSPHXVWBFQTCBO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-1-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-prop-1-enylcyclohexane-1-carboxylate (CID 123391143) is ethyl 2-prop-1-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-prop-1-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-prop-1-enylcyclohexane-1-carboxylate is CC=CC1CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-prop-1-enylcyclohexane-1-carboxylate?
The InChIKey is XSPHXVWBFQTCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2/h3,7,10-11H,4-6,8-9H2,1-2H3.
What are the key properties of ethyl 2-prop-1-enylcyclohexane-1-carboxylate?
ethyl 2-prop-1-enylcyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-1-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 123391143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).