(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

C12H18O2 — CID 21131316

IUPAC(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C12H18O2/c1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h4,6,8H,5,7,9H2,1-3H3/b10-4+
InChIKeyXQVCSOBGBDALFT-ONNFQVAWSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds2

About (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (PubChem CID 21131316) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
PubChem CID21131316
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1(C)C=CCCC1
InChIInChI=1S/C12H18O2/c1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h4,6,8H,5,7,9H2,1-3H3/b10-4+
InChIKeyXQVCSOBGBDALFT-ONNFQVAWSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(3R)-3-methoxy-3-methylcyclohexene
CID 163620954
(1-methylcyclohex-2-en-1-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 22967748
(1-methylcyclohex-2-en-1-yl) 5-ethenyl-2-hydroxybenzoate
CID 170137242
3-methyl-3-propa-1,2-dienoxycyclohexene
CID 14961645
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 162068165
(1-methylcyclopentyl) 3-hydroxy-2-methylprop-2-enoate
CID 174731206
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
prop-2-enoyl 1-methylcyclohex-2-ene-1-carboxylate
CID 155678353
(2-methylsilyloxan-2-yl) 2-methylbut-2-enoate
CID 173390482

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (CID 21131316) is (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1(C)C=CCCC1.
What is the InChIKey of (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The InChIKey is XQVCSOBGBDALFT-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h4,6,8H,5,7,9H2,1-3H3/b10-4+.
What are the key properties of (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
(1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 21131316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).