4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid

C18H26O3 — CID 150249445

IUPAC4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C18H26O3/c1-4-6-10-14(5-2)13-16(18(19)20)17(21-3)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20)
InChIKeyFZFMCSMJNVXRAB-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.74
Rot. Bonds9

About 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid

4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid (PubChem CID 150249445) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid.

Molecular Properties

Compound Name4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
PubChem CID150249445
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C18H26O3/c1-4-6-10-14(5-2)13-16(18(19)20)17(21-3)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20)
InChIKeyFZFMCSMJNVXRAB-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
benzoic acid;2-ethylhexyl benzoate
CID 90214866
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-butyl-6-methoxy-1-phenylheptan-1-one
CID 70400379
phenyl 3-ethylpentadecanoate
CID 70007424
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
2-phenylprop-1-enyl 4-ethyl-2-methylideneoctanoate
CID 91159150
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681
(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
CID 67726583
3-chloro-1-phenylheptan-1-one
CID 11775823

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid?
The IUPAC name of 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid (CID 150249445) is 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid.
What is the SMILES notation for 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid?
The canonical SMILES for 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid is CCCCC(CC)CC(C(=O)O)=C(OC)c1ccccc1.
What is the InChIKey of 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid?
The InChIKey is FZFMCSMJNVXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-10-14(5-2)13-16(18(19)20)17(21-3)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20).
What are the key properties of 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid?
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid is sourced from PubChem (CID 150249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).