(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid

C21H32O3 — CID 22851218

IUPAC(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid
SMILESCCCCCC/C(=C/c1ccccc1)C(O)C(C)(CCC)C(=O)O
InChIInChI=1S/C21H32O3/c1-4-6-7-11-14-18(16-17-12-9-8-10-13-17)19(22)21(3,15-5-2)20(23)24/h8-10,12-13,16,19,22H,4-7,11,14-15H2,1-3H3,(H,23,24)/b18-16-
InChIKeyURPXKCMZAOLRAR-VLGSPTGOSA-N
MW332.48 g/mol
LogP5.29
Rot. Bonds11

About (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid

(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid (PubChem CID 22851218) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid.

Molecular Properties

Compound Name(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid
PubChem CID22851218
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid
SMILESCCCCCC/C(=C/c1ccccc1)C(O)C(C)(CCC)C(=O)O
InChIInChI=1S/C21H32O3/c1-4-6-7-11-14-18(16-17-12-9-8-10-13-17)19(22)21(3,15-5-2)20(23)24/h8-10,12-13,16,19,22H,4-7,11,14-15H2,1-3H3,(H,23,24)/b18-16-
InChIKeyURPXKCMZAOLRAR-VLGSPTGOSA-N
XLogP5.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-benzylidenedec-1-en-3-ol
CID 15013196
(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
CID 174895321
(2E)-2-benzylideneheptanoic acid
CID 14318164
tert-butyl 2-benzylidenedecanoate
CID 150110674
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
2-benzylideneicosanamide
CID 167436455
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid?
The IUPAC name of (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid (CID 22851218) is (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid.
What is the SMILES notation for (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid?
The canonical SMILES for (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid is CCCCCC/C(=C/c1ccccc1)C(O)C(C)(CCC)C(=O)O.
What is the InChIKey of (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid?
The InChIKey is URPXKCMZAOLRAR-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-6-7-11-14-18(16-17-12-9-8-10-13-17)19(22)21(3,15-5-2)20(23)24/h8-10,12-13,16,19,22H,4-7,11,14-15H2,1-3H3,(H,23,24)/b18-16-.
What are the key properties of (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid?
(4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-3-hydroxy-2-methyl-2-propyldecanoic acid is sourced from PubChem (CID 22851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).