4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid

C18H24O7 — CID 139851914

IUPAC4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCC(O)C(=O)Oc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H24O7/c1-2-3-4-5-6-7-8-14(19)18(24)25-15-10-9-12(16(20)21)11-13(15)17(22)23/h9-11,14,19H,2-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyIAWBHQWVTOKIAF-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.10
Rot. Bonds11

About 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid

4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid (PubChem CID 139851914) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid
PubChem CID139851914
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCC(O)C(=O)Oc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H24O7/c1-2-3-4-5-6-7-8-14(19)18(24)25-15-10-9-12(16(20)21)11-13(15)17(22)23/h9-11,14,19H,2-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyIAWBHQWVTOKIAF-UHFFFAOYSA-N
XLogP3.10
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxyterephthalic acid
CID 142668937
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-pentoxyterephthalic acid
CID 86182031
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-bromo-2-nonoxybenzoic acid
CID 43129492
4-decoxycarbonylphthalic acid
CID 22757980
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
5-methyl-2-nonoxybenzoic acid
CID 63463067

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid (CID 139851914) is 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid is CCCCCCCCC(O)C(=O)Oc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid?
The InChIKey is IAWBHQWVTOKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-2-3-4-5-6-7-8-14(19)18(24)25-15-10-9-12(16(20)21)11-13(15)17(22)23/h9-11,14,19H,2-8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid?
4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid has a molecular weight of 352.38 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxydecanoyloxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139851914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).