ethane;4-octoxybenzoic acid

C17H28O3 — CID 144740890

IUPACethane;4-octoxybenzoic acid
SMILESCC.CCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O3.C2H6/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-2/h8-11H,2-7,12H2,1H3,(H,16,17);1-2H3
InChIKeyXEZDQGNTJHPXDQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.15
Rot. Bonds9

About ethane;4-octoxybenzoic acid

ethane;4-octoxybenzoic acid (PubChem CID 144740890) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethane;4-octoxybenzoic acid.

Molecular Properties

Compound Nameethane;4-octoxybenzoic acid
PubChem CID144740890
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethane;4-octoxybenzoic acid
SMILESCC.CCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O3.C2H6/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-2/h8-11H,2-7,12H2,1H3,(H,16,17);1-2H3
InChIKeyXEZDQGNTJHPXDQ-UHFFFAOYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.15
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

4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350

Frequently Asked Questions

What is the IUPAC name of ethane;4-octoxybenzoic acid?
The IUPAC name of ethane;4-octoxybenzoic acid (CID 144740890) is ethane;4-octoxybenzoic acid.
What is the SMILES notation for ethane;4-octoxybenzoic acid?
The canonical SMILES for ethane;4-octoxybenzoic acid is CC.CCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of ethane;4-octoxybenzoic acid?
The InChIKey is XEZDQGNTJHPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C2H6/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17;1-2/h8-11H,2-7,12H2,1H3,(H,16,17);1-2H3.
What are the key properties of ethane;4-octoxybenzoic acid?
ethane;4-octoxybenzoic acid has a molecular weight of 280.41 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-octoxybenzoic acid is sourced from PubChem (CID 144740890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).