ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate

C14H20O4 — CID 134886937

IUPACethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C
InChIInChI=1S/C14H20O4/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2/h6-9,12-13H,5H2,1-4H3/t9-,12+,13?/m1/s1
InChIKeyFPPNRMLZBMDPKL-QDIMTWPYSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate

ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate (PubChem CID 134886937) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
PubChem CID134886937
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C
InChIInChI=1S/C14H20O4/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2/h6-9,12-13H,5H2,1-4H3/t9-,12+,13?/m1/s1
InChIKeyFPPNRMLZBMDPKL-QDIMTWPYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-Ethenyl-4-methyl-3-(2-methylpropyl)-3h-pyran-2-one
CID 45376874
ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886560
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
CID 134886906
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
CID 134886936
methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
CID 134980027
ethyl (Z)-2-acetyl-6-acetyloxy-4-methylhex-4-enoate
CID 135071817
ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
CID 135084445
Ethyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 318228
Ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate
CID 11045947
dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 11064968
dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 54008459
2-Acetoxycyclohex-3-enecarboxylic acid butyl ester
CID 58743904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate (CID 134886937) is ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)[C@H]1C=CC(OC)=C[C@H]1C.
What is the InChIKey of ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The InChIKey is FPPNRMLZBMDPKL-QDIMTWPYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-18-14(16)13(10(3)15)12-7-6-11(17-4)8-9(12)2/h6-9,12-13H,5H2,1-4H3/t9-,12+,13?/m1/s1.
What are the key properties of ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate has a molecular weight of 252.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate is sourced from PubChem (CID 134886937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).