ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate

C17H22O6 — CID 126747973

IUPACethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate
SMILESCCOC(=O)OC(=O)/C=C/C1=C/CCC=C(OC)/C(OC)=C\C1
InChIInChI=1S/C17H22O6/c1-4-22-17(19)23-16(18)12-10-13-7-5-6-8-14(20-2)15(21-3)11-9-13/h7-8,10-12H,4-6,9H2,1-3H3/b12-10+,13-7+,14-8?,15-11+
InChIKeyYOAYFQZOVRLDDD-KRAKZWJASA-N
MW322.36 g/mol
LogP3.41
Rot. Bonds5

About ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate

ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate (PubChem CID 126747973) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate
PubChem CID126747973
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nameethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate
SMILESCCOC(=O)OC(=O)/C=C/C1=C/CCC=C(OC)/C(OC)=C\C1
InChIInChI=1S/C17H22O6/c1-4-22-17(19)23-16(18)12-10-13-7-5-6-8-14(20-2)15(21-3)11-9-13/h7-8,10-12H,4-6,9H2,1-3H3/b12-10+,13-7+,14-8?,15-11+
InChIKeyYOAYFQZOVRLDDD-KRAKZWJASA-N
XLogP3.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-(3,6-dihydro-2H-pyran-5-yl)prop-2-enoate
CID 54216682
ethyl (E)-3-(2,3-dihydrothiophen-4-yl)prop-2-enoate
CID 10487745
ethyl (E)-3-(2,3-dihydro-1H-pyrrol-4-yl)prop-2-enoate
CID 170181231
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
CID 163515833
ethoxycarbonyl acetate
CID 169432619
methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
ethyl (E)-3-(6-oxocyclohexen-1-yl)prop-2-enoate
CID 11830306
ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate?
The IUPAC name of ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate (CID 126747973) is ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate.
What is the SMILES notation for ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate?
The canonical SMILES for ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate is CCOC(=O)OC(=O)/C=C/C1=C/CCC=C(OC)/C(OC)=C\C1.
What is the InChIKey of ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate?
The InChIKey is YOAYFQZOVRLDDD-KRAKZWJASA-N. The full InChI is InChI=1S/C17H22O6/c1-4-22-17(19)23-16(18)12-10-13-7-5-6-8-14(20-2)15(21-3)11-9-13/h7-8,10-12H,4-6,9H2,1-3H3/b12-10+,13-7+,14-8?,15-11+.
What are the key properties of ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate?
ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (E)-3-[(1E,7E)-6,7-dimethoxycyclonona-1,5,7-trien-1-yl]prop-2-enoate is sourced from PubChem (CID 126747973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).