2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid

C36H60O7 — CID 87887139

IUPAC2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid
SMILESCCCCCCCCCCCCC(=C(C(=O)O)C(=O)O)c1cc(OC)c(O)c(OC)c1CCCCCCCCCCCC
InChIInChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-28(32(35(38)39)36(40)41)30-27-31(42-3)33(37)34(43-4)29(30)26-24-22-20-18-16-14-12-10-8-6-2/h27,37H,5-26H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyHTLDKMZMOSTARQ-UHFFFAOYSA-N
MW604.87 g/mol
LogP10.11
Rot. Bonds27

About 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid

2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid (PubChem CID 87887139) has the molecular formula C36H60O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid
PubChem CID87887139
Molecular FormulaC36H60O7
Molecular Weight604.87 g/mol
Exact Mass604.43
IUPAC Name2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid
SMILESCCCCCCCCCCCCC(=C(C(=O)O)C(=O)O)c1cc(OC)c(O)c(OC)c1CCCCCCCCCCCC
InChIInChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-28(32(35(38)39)36(40)41)30-27-31(42-3)33(37)34(43-4)29(30)26-24-22-20-18-16-14-12-10-8-6-2/h27,37H,5-26H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyHTLDKMZMOSTARQ-UHFFFAOYSA-N
XLogP10.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3,5-dimethoxy-2-propylbenzamide
CID 166451177
2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid
CID 170549339
1-(2-decyl-4,5-dimethoxyphenyl)decan-1-one
CID 71424697
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
2,6-dimethoxy-4-pentylphenol
CID 22625510
1-(1,4,5,8-tetramethoxynaphthalen-2-yl)decan-1-one
CID 10834959
dibutyltin;bis(2,4,5-trimethoxybenzoic acid)
CID 500100
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
2-hexyl-3-methoxy-6-methylnaphthalene-1,4-diol
CID 19886813
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid?
The IUPAC name of 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid (CID 87887139) is 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid?
The canonical SMILES for 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid is CCCCCCCCCCCCC(=C(C(=O)O)C(=O)O)c1cc(OC)c(O)c(OC)c1CCCCCCCCCCCC.
What is the InChIKey of 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid?
The InChIKey is HTLDKMZMOSTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O7/c1-5-7-9-11-13-15-17-19-21-23-25-28(32(35(38)39)36(40)41)30-27-31(42-3)33(37)34(43-4)29(30)26-24-22-20-18-16-14-12-10-8-6-2/h27,37H,5-26H2,1-4H3,(H,38,39)(H,40,41).
What are the key properties of 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid?
2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid has a molecular weight of 604.87 g/mol, XLogP of 10.11, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid is sourced from PubChem (CID 87887139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).