(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate

C12H18O2 — CID 141031451

IUPAC(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C12H18O2/c1-5-11(13)14-10-7-6-8-12(3,4)9(10)2/h5H,1,6-8H2,2-4H3
InChIKeyVUIVQGFCHAEJBN-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.20
Rot. Bonds2

About (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate

(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate (PubChem CID 141031451) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate
PubChem CID141031451
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C12H18O2/c1-5-11(13)14-10-7-6-8-12(3,4)9(10)2/h5H,1,6-8H2,2-4H3
InChIKeyVUIVQGFCHAEJBN-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Norborn-enyl acrylate
CID 85684803
[(3R)-3-ethyl-3-methylcyclohexen-1-yl] acetate
CID 102294891
(r,e)-3-Ethyl-3-(prop-1-en-1-yl)cyclohex-1-en-1-yl acetate
CID 129859246
(2-Methylcyclohexen-1-yl) prop-2-enoate
CID 18372052
(1,7,7-Trimethyl-2-bicyclo[2.2.1]hept-2-enyl) prop-2-enoate
CID 90916661
[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl] prop-2-enoate
CID 126578922
[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] 2-methylprop-2-enoate
CID 139710135
[(5S)-5,6,6-triethyl-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] prop-2-enoate
CID 140079535
[4-(5-Methylhexan-2-yl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 145488508
(2,3,3-Trimethylcyclohexen-1-yl) acetate
CID 154213967
[4-[2,3-Dimethyl-3-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)butan-2-yl]cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 155219879
Spiro[4.5]deca-1,3-dien-4-yl 2-methylprop-2-enoate
CID 164546718

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate?
The IUPAC name of (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate (CID 141031451) is (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate.
What is the SMILES notation for (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate?
The canonical SMILES for (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate is C=CC(=O)OC1=C(C)C(C)(C)CCC1.
What is the InChIKey of (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate?
The InChIKey is VUIVQGFCHAEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-11(13)14-10-7-6-8-12(3,4)9(10)2/h5H,1,6-8H2,2-4H3.
What are the key properties of (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate?
(2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethylcyclohexen-1-yl) prop-2-enoate is sourced from PubChem (CID 141031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).