(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene

C25H36O8 — CID 137319896

IUPAC(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene
SMILESC=C(C)/C=C/C(CC(=O)O)C(=O)OC.C=C(C)/C=C/C(CC(=O)OC)C(=O)O.C=CC(=C)C
InChIInChI=1S/2C10H14O4.C5H8/c1-7(2)4-5-8(10(12)13)6-9(11)14-3;1-7(2)4-5-8(6-9(11)12)10(13)14-3;1-4-5(2)3/h4-5,8H,1,6H2,2-3H3,(H,12,13);4-5,8H,1,6H2,2-3H3,(H,11,12);4H,1-2H2,3H3/b2*5-4+;
InChIKeyWRPZIYICLXPGHN-WDTNTSJCSA-N
MW464.56 g/mol
LogP4.51
Rot. Bonds11

About (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene

(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene (PubChem CID 137319896) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene
PubChem CID137319896
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene
SMILESC=C(C)/C=C/C(CC(=O)O)C(=O)OC.C=C(C)/C=C/C(CC(=O)OC)C(=O)O.C=CC(=C)C
InChIInChI=1S/2C10H14O4.C5H8/c1-7(2)4-5-8(10(12)13)6-9(11)14-3;1-7(2)4-5-8(6-9(11)12)10(13)14-3;1-4-5(2)3/h4-5,8H,1,6H2,2-3H3,(H,12,13);4-5,8H,1,6H2,2-3H3,(H,11,12);4H,1-2H2,3H3/b2*5-4+;
InChIKeyWRPZIYICLXPGHN-WDTNTSJCSA-N
XLogP4.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene with MolForge

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Related Compounds

2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
CID 4292399
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
CID 175088324
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
dimethyl 3-buta-1,3-dien-2-ylpentanedioate
CID 11769793
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
CID 10925775
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
dimethyl (E)-2-prop-2-enylhex-3-enedioate
CID 22630167
2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene?
The IUPAC name of (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene (CID 137319896) is (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene.
What is the SMILES notation for (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene?
The canonical SMILES for (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene is C=C(C)/C=C/C(CC(=O)O)C(=O)OC.C=C(C)/C=C/C(CC(=O)OC)C(=O)O.C=CC(=C)C.
What is the InChIKey of (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene?
The InChIKey is WRPZIYICLXPGHN-WDTNTSJCSA-N. The full InChI is InChI=1S/2C10H14O4.C5H8/c1-7(2)4-5-8(10(12)13)6-9(11)14-3;1-7(2)4-5-8(6-9(11)12)10(13)14-3;1-4-5(2)3/h4-5,8H,1,6H2,2-3H3,(H,12,13);4-5,8H,1,6H2,2-3H3,(H,11,12);4H,1-2H2,3H3/b2*5-4+;.
What are the key properties of (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene?
(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene has a molecular weight of 464.56 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene is sourced from PubChem (CID 137319896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).