4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid

C18H24O4 — CID 54425440

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H24O4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)
InChIKeyWDTAZUUNSIGDLP-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.46
Rot. Bonds8

About 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid

4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid (PubChem CID 54425440) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
PubChem CID54425440
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H24O4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)
InChIKeyWDTAZUUNSIGDLP-UHFFFAOYSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 139593936
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 139593953
3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
CID 67564929
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139593955
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
CID 145196278
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid (CID 54425440) is 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCC=C(C)CCC=C(C)C.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid?
The InChIKey is WDTAZUUNSIGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(2)6-5-7-14(3)10-11-22-16-9-8-15(18(19)20)12-17(16)21-4/h6,8-10,12H,5,7,11H2,1-4H3,(H,19,20).
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid?
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid has a molecular weight of 304.39 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 54425440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).