5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid

C19H22O7 — CID 67395118

IUPAC5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=C(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3.C8H10O4/c1-9(11(12)13)7-8-14-10-5-3-2-4-6-10;1-6(8(11)12-2)4-3-5-7(9)10/h2-6H,1,7-8H2,(H,12,13);3,5H,1,4H2,2H3,(H,9,10)
InChIKeySNZLBAHRHGGUQU-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.84
Rot. Bonds9

About 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid

5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid (PubChem CID 67395118) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid.

Molecular Properties

Compound Name5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid
PubChem CID67395118
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OC.C=C(CCOc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O3.C8H10O4/c1-9(11(12)13)7-8-14-10-5-3-2-4-6-10;1-6(8(11)12-2)4-3-5-7(9)10/h2-6H,1,7-8H2,(H,12,13);3,5H,1,4H2,2H3,(H,9,10)
InChIKeySNZLBAHRHGGUQU-UHFFFAOYSA-N
XLogP2.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972
2-methylidene-9-phenoxynonanoic acid
CID 57103859
5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene
CID 66955990
2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
CID 142743805
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910
5-methyl-1-phenoxyhex-5-en-3-one
CID 79180149
5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 122471335
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
ethane;methyl 2-(phenoxymethyl)prop-2-enoate;phenol;propane
CID 160551475
1-methoxy-5-phenoxypentan-3-one
CID 114998471

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid?
The IUPAC name of 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid (CID 67395118) is 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid.
What is the SMILES notation for 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid?
The canonical SMILES for 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid is C=C(CC=CC(=O)O)C(=O)OC.C=C(CCOc1ccccc1)C(=O)O.
What is the InChIKey of 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid?
The InChIKey is SNZLBAHRHGGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C8H10O4/c1-9(11(12)13)7-8-14-10-5-3-2-4-6-10;1-6(8(11)12-2)4-3-5-7(9)10/h2-6H,1,7-8H2,(H,12,13);3,5H,1,4H2,2H3,(H,9,10).
What are the key properties of 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid?
5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid has a molecular weight of 362.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid is sourced from PubChem (CID 67395118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).