2-benzhydrylidene-4-ethyloctanoic acid

C23H28O2 — CID 57302875

IUPAC2-benzhydrylidene-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-3-5-12-18(4-2)17-21(23(24)25)22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H,24,25)
InChIKeyKRWNGJMIUJEYIO-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.18
Rot. Bonds9

About 2-benzhydrylidene-4-ethyloctanoic acid

2-benzhydrylidene-4-ethyloctanoic acid (PubChem CID 57302875) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-benzhydrylidene-4-ethyloctanoic acid.

Molecular Properties

Compound Name2-benzhydrylidene-4-ethyloctanoic acid
PubChem CID57302875
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2-benzhydrylidene-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-3-5-12-18(4-2)17-21(23(24)25)22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H,24,25)
InChIKeyKRWNGJMIUJEYIO-UHFFFAOYSA-N
XLogP6.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
benzoic acid;2-ethylhexyl benzoate
CID 90214866
4-ethyl-1-phenyloctan-1-one
CID 63399594
2-benzhydrylidenedecanoic acid
CID 174668181
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
3-chloro-1-phenylheptan-1-one
CID 11775823
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
N-chloro-N-(2-ethylhexyl)benzamide
CID 150667226
2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
CID 173461693
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-4-ethyloctanoic acid?
The IUPAC name of 2-benzhydrylidene-4-ethyloctanoic acid (CID 57302875) is 2-benzhydrylidene-4-ethyloctanoic acid.
What is the SMILES notation for 2-benzhydrylidene-4-ethyloctanoic acid?
The canonical SMILES for 2-benzhydrylidene-4-ethyloctanoic acid is CCCCC(CC)CC(C(=O)O)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylidene-4-ethyloctanoic acid?
The InChIKey is KRWNGJMIUJEYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-12-18(4-2)17-21(23(24)25)22(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3,(H,24,25).
What are the key properties of 2-benzhydrylidene-4-ethyloctanoic acid?
2-benzhydrylidene-4-ethyloctanoic acid has a molecular weight of 336.48 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-4-ethyloctanoic acid is sourced from PubChem (CID 57302875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).