4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid

C29H50O3 — CID 175121768

IUPAC4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
SMILESCCCCCCCCCCC(CC)C(C)(C)C(CCCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H50O3/c1-6-9-11-12-13-14-15-17-18-25(8-3)29(4,5)27(19-16-10-7-2)32-26-22-20-24(21-23-26)28(30)31/h20-23,25,27H,6-19H2,1-5H3,(H,30,31)
InChIKeyXAMXZIDZCRIIHH-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.30
Rot. Bonds19

About 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid

4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid (PubChem CID 175121768) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
PubChem CID175121768
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
SMILESCCCCCCCCCCC(CC)C(C)(C)C(CCCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H50O3/c1-6-9-11-12-13-14-15-17-18-25(8-3)29(4,5)27(19-16-10-7-2)32-26-22-20-24(21-23-26)28(30)31/h20-23,25,27H,6-19H2,1-5H3,(H,30,31)
InChIKeyXAMXZIDZCRIIHH-UHFFFAOYSA-N
XLogP9.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
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CID 144740890
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
4-butan-2-yloxybenzoic acid
CID 5132695

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid?
The IUPAC name of 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid (CID 175121768) is 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid.
What is the SMILES notation for 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid?
The canonical SMILES for 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid is CCCCCCCCCCC(CC)C(C)(C)C(CCCCC)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid?
The InChIKey is XAMXZIDZCRIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-6-9-11-12-13-14-15-17-18-25(8-3)29(4,5)27(19-16-10-7-2)32-26-22-20-24(21-23-26)28(30)31/h20-23,25,27H,6-19H2,1-5H3,(H,30,31).
What are the key properties of 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid?
4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid has a molecular weight of 446.72 g/mol, XLogP of 9.30, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid is sourced from PubChem (CID 175121768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).