2-[(4-methoxyphenyl)methylidene]octanoic acid

C16H22O3 — CID 67426612

IUPAC2-[(4-methoxyphenyl)methylidene]octanoic acid
SMILESCCCCCCC(=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-3-4-5-6-7-14(16(17)18)12-13-8-10-15(19-2)11-9-13/h8-12H,3-7H2,1-2H3,(H,17,18)
InChIKeyZYDKDPVOOBAPNZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.13
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylidene]octanoic acid

2-[(4-methoxyphenyl)methylidene]octanoic acid (PubChem CID 67426612) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]octanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]octanoic acid
PubChem CID67426612
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[(4-methoxyphenyl)methylidene]octanoic acid
SMILESCCCCCCC(=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-3-4-5-6-7-14(16(17)18)12-13-8-10-15(19-2)11-9-13/h8-12H,3-7H2,1-2H3,(H,17,18)
InChIKeyZYDKDPVOOBAPNZ-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
(2E)-2-[(4-methoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687822
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
(2E)-2-benzylidenehexanoic acid
CID 5354388
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1,4-dimethoxybenzene;octan-3-one
CID 174621330
(2E)-2-[(4-propoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687772
[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
CID 70359080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]octanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]octanoic acid (CID 67426612) is 2-[(4-methoxyphenyl)methylidene]octanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]octanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]octanoic acid is CCCCCCC(=Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]octanoic acid?
The InChIKey is ZYDKDPVOOBAPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-5-6-7-14(16(17)18)12-13-8-10-15(19-2)11-9-13/h8-12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-methoxyphenyl)methylidene]octanoic acid?
2-[(4-methoxyphenyl)methylidene]octanoic acid has a molecular weight of 262.35 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]octanoic acid is sourced from PubChem (CID 67426612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).