ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C15H22O4 — CID 23266610

IUPACethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)O
InChIInChI=1S/C15H22O4/c1-5-19-14(18)15(4)9-8-13(17)11(3)12(15)7-6-10(2)16/h6-7,10,16H,5,8-9H2,1-4H3/b7-6+
InChIKeyVBTIYUCBTOKOMX-VOTSOKGWSA-N
MW266.34 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 23266610) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID23266610
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)O
InChIInChI=1S/C15H22O4/c1-5-19-14(18)15(4)9-8-13(17)11(3)12(15)7-6-10(2)16/h6-7,10,16H,5,8-9H2,1-4H3/b7-6+
InChIKeyVBTIYUCBTOKOMX-VOTSOKGWSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
4-(Hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
CID 162884130
2-Cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (E,E)-
CID 6446851
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Apotrisporol
CID 101536859
Apotrisporol C
CID 139588523
Cyclofarnesine T
CID 139590779
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
methyl trisporate E
CID 6439886
(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 131953110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 23266610) is ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C)CCC(=O)C(C)=C1/C=C/C(C)O.
What is the InChIKey of ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is VBTIYUCBTOKOMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-19-14(18)15(4)9-8-13(17)11(3)12(15)7-6-10(2)16/h6-7,10,16H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-hydroxybut-1-enyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 23266610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).