methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate

C14H18O4 — CID 11118476

IUPACmethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1
InChIInChI=1S/C14H18O4/c1-17-13(15)9-7-11-5-3-4-6-12(11)8-10-14(16)18-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyHOVGEOZUYPGIKP-FIFLTTCUSA-N
MW250.29 g/mol
LogP2.32
Rot. Bonds4

About methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate

methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate (PubChem CID 11118476) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
PubChem CID11118476
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1
InChIInChI=1S/C14H18O4/c1-17-13(15)9-7-11-5-3-4-6-12(11)8-10-14(16)18-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyHOVGEOZUYPGIKP-FIFLTTCUSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Methyl dec-2-enoate
CID 81834
Methyl 2-decenoate
CID 5368064
2-Dodecenoic acid, methyl ester, (2E)-
CID 637723
Methyl 2,4-decadienoate, (2E,4E)-
CID 5463485
dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
CID 122178994
Methyl (e)-2,4,5-tetradecatrienoate
CID 10928050
Methyl 2,4,5-tetradecatrienoate
CID 53955549
Methyl 2-undecenoate
CID 6429220
2,4-Hexadecadienoic acid, methyl ester, (E,Z)-
CID 131751123
Methyl (Z)-2-(cyclohex-2-en-1-ylidene)acetate
CID 13425841
Trans-2, cis-4-dodecadienoic acid, methyl ester
CID 5463193

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate (CID 11118476) is methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate is COC(=O)/C=C/C1=C(/C=C/C(=O)OC)CCCC1.
What is the InChIKey of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
The InChIKey is HOVGEOZUYPGIKP-FIFLTTCUSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(15)9-7-11-5-3-4-6-12(11)8-10-14(16)18-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate?
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 11118476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).