(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid

C16H20O4 — CID 22000934

IUPAC(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
SMILESCO/C(=C\C(=O)O)C(C)C(/C=C/c1ccccc1)OC
InChIInChI=1S/C16H20O4/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H,17,18)/b10-9+,15-11-
InChIKeyLLBUUCBRWPXMJT-RKVFCIRRSA-N
MW276.33 g/mol
LogP2.97
Rot. Bonds7

About (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid

(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid (PubChem CID 22000934) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
PubChem CID22000934
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
SMILESCO/C(=C\C(=O)O)C(C)C(/C=C/c1ccccc1)OC
InChIInChI=1S/C16H20O4/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H,17,18)/b10-9+,15-11-
InChIKeyLLBUUCBRWPXMJT-RKVFCIRRSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(E)-3-methoxy-4-methylpent-2-enoic acid
CID 84762834

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid?
The IUPAC name of (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid (CID 22000934) is (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid.
What is the SMILES notation for (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid?
The canonical SMILES for (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid is CO/C(=C\C(=O)O)C(C)C(/C=C/c1ccccc1)OC.
What is the InChIKey of (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid?
The InChIKey is LLBUUCBRWPXMJT-RKVFCIRRSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H,17,18)/b10-9+,15-11-.
What are the key properties of (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid?
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid is sourced from PubChem (CID 22000934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).