2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid

C22H32O4 — CID 88725164

IUPAC2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid
SMILESCC=CC=C(CCC(C)CCCC(C)(C)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C22H32O4/c1-5-6-9-17(21(25)26)11-10-16(2)8-7-14-22(3,4)19-13-12-18(23)15-20(19)24/h5-6,9,12-13,15-16,23-24H,7-8,10-11,14H2,1-4H3,(H,25,26)
InChIKeyFDYNKTLRYNKWLL-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.55
Rot. Bonds10

About 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid

2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid (PubChem CID 88725164) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid.

Molecular Properties

Compound Name2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid
PubChem CID88725164
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid
SMILESCC=CC=C(CCC(C)CCCC(C)(C)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C22H32O4/c1-5-6-9-17(21(25)26)11-10-16(2)8-7-14-22(3,4)19-13-12-18(23)15-20(19)24/h5-6,9,12-13,15-16,23-24H,7-8,10-11,14H2,1-4H3,(H,25,26)
InChIKeyFDYNKTLRYNKWLL-UHFFFAOYSA-N
XLogP5.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dihydroxyphenyl)-4-hydroxypentanoic acid
CID 146586928
N-(4-butylphenyl)-5-(2,4-dihydroxyphenyl)-5-methylhexanamide
CID 54449161
2-(2,6-dimethyl-8-nitrooctan-2-yl)phenol
CID 19864945
(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid
CID 23582844
(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
CID 130650508
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
5-(2,5-dihydroxyphenyl)-5-methylnonanedioic acid
CID 88631936
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
CID 142003707
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
CID 59639111

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid?
The IUPAC name of 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid (CID 88725164) is 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid.
What is the SMILES notation for 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid?
The canonical SMILES for 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid is CC=CC=C(CCC(C)CCCC(C)(C)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid?
The InChIKey is FDYNKTLRYNKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-6-9-17(21(25)26)11-10-16(2)8-7-14-22(3,4)19-13-12-18(23)15-20(19)24/h5-6,9,12-13,15-16,23-24H,7-8,10-11,14H2,1-4H3,(H,25,26).
What are the key properties of 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid?
2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid has a molecular weight of 360.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylidene-9-(2,4-dihydroxyphenyl)-5,9-dimethyldecanoic acid is sourced from PubChem (CID 88725164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).