(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane

C20H28O2 — CID 143073076

IUPAC(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane
SMILESC.C=C/C=C(OC)\C(=C/C(=C)C)C(=O)C(/C=C\C=C/C)=C/C
InChIInChI=1S/C19H24O2.CH4/c1-7-10-11-13-16(9-3)19(20)17(14-15(4)5)18(21-6)12-8-2;/h7-14H,2,4H2,1,3,5-6H3;1H4/b10-7-,13-11-,16-9+,17-14+,18-12+;
InChIKeyKCGZQYHHKGPXQX-HDGDLHJISA-N
MW300.44 g/mol
LogP5.49
Rot. Bonds8

About (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane

(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane (PubChem CID 143073076) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane.

Molecular Properties

Compound Name(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane
PubChem CID143073076
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane
SMILESC.C=C/C=C(OC)\C(=C/C(=C)C)C(=O)C(/C=C\C=C/C)=C/C
InChIInChI=1S/C19H24O2.CH4/c1-7-10-11-13-16(9-3)19(20)17(14-15(4)5)18(21-6)12-8-2;/h7-14H,2,4H2,1,3,5-6H3;1H4/b10-7-,13-11-,16-9+,17-14+,18-12+;
InChIKeyKCGZQYHHKGPXQX-HDGDLHJISA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane with MolForge

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Related Compounds

(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
CID 134289756
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
bis(2H-pyran-3-yl)methanone
CID 18932698
2-Ethenyl-5-methoxycyclohexa-2,4-dien-1-one
CID 19702350
3-Methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one
CID 20669374
1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 21712114
4-Methoxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 22961580
3-(Methoxymethyl)octa-3,7-dien-2-one
CID 53960408
1-(4-acetyl-2H-pyran-3-yl)ethanone
CID 57314970
(4Z)-2-[(E)-3-methylbut-1-enyl]-4-(3-methylbut-2-enylidene)-3-oxocyclobuten-1-olate
CID 57998590
(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one
CID 58835493

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane?
The IUPAC name of (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane (CID 143073076) is (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane.
What is the SMILES notation for (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane?
The canonical SMILES for (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane is C.C=C/C=C(OC)\C(=C/C(=C)C)C(=O)C(/C=C\C=C/C)=C/C.
What is the InChIKey of (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane?
The InChIKey is KCGZQYHHKGPXQX-HDGDLHJISA-N. The full InChI is InChI=1S/C19H24O2.CH4/c1-7-10-11-13-16(9-3)19(20)17(14-15(4)5)18(21-6)12-8-2;/h7-14H,2,4H2,1,3,5-6H3;1H4/b10-7-,13-11-,16-9+,17-14+,18-12+;.
What are the key properties of (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane?
(3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane has a molecular weight of 300.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,8Z,10Z)-7-ethylidene-4-methoxy-5-(2-methylprop-2-enylidene)dodeca-1,3,8,10-tetraen-6-one;methane is sourced from PubChem (CID 143073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).