3-(6-hydroxyhexoxycarbonyl)benzoate

C14H17O5- — CID 19593974

IUPAC3-(6-hydroxyhexoxycarbonyl)benzoate
SMILESO=C([O-])c1cccc(C(=O)OCCCCCCO)c1
InChIInChI=1S/C14H18O5/c15-8-3-1-2-4-9-19-14(18)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,1-4,8-9H2,(H,16,17)/p-1
InChIKeyFQNFTPXWSYXAIG-UHFFFAOYSA-M
MW265.28 g/mol
LogP0.76
Rot. Bonds8

About 3-(6-hydroxyhexoxycarbonyl)benzoate

3-(6-hydroxyhexoxycarbonyl)benzoate (PubChem CID 19593974) has the molecular formula C14H17O5- and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-(6-hydroxyhexoxycarbonyl)benzoate.

Molecular Properties

Compound Name3-(6-hydroxyhexoxycarbonyl)benzoate
PubChem CID19593974
Molecular FormulaC14H17O5-
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name3-(6-hydroxyhexoxycarbonyl)benzoate
SMILESO=C([O-])c1cccc(C(=O)OCCCCCCO)c1
InChIInChI=1S/C14H18O5/c15-8-3-1-2-4-9-19-14(18)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,1-4,8-9H2,(H,16,17)/p-1
InChIKeyFQNFTPXWSYXAIG-UHFFFAOYSA-M
XLogP0.76
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
4-hydroxybutyl 3-methylsulfanylbenzoate
CID 126727190
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate
CID 175740349
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexoxycarbonyl)benzoate?
The IUPAC name of 3-(6-hydroxyhexoxycarbonyl)benzoate (CID 19593974) is 3-(6-hydroxyhexoxycarbonyl)benzoate.
What is the SMILES notation for 3-(6-hydroxyhexoxycarbonyl)benzoate?
The canonical SMILES for 3-(6-hydroxyhexoxycarbonyl)benzoate is O=C([O-])c1cccc(C(=O)OCCCCCCO)c1.
What is the InChIKey of 3-(6-hydroxyhexoxycarbonyl)benzoate?
The InChIKey is FQNFTPXWSYXAIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O5/c15-8-3-1-2-4-9-19-14(18)12-7-5-6-11(10-12)13(16)17/h5-7,10,15H,1-4,8-9H2,(H,16,17)/p-1.
What are the key properties of 3-(6-hydroxyhexoxycarbonyl)benzoate?
3-(6-hydroxyhexoxycarbonyl)benzoate has a molecular weight of 265.28 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexoxycarbonyl)benzoate is sourced from PubChem (CID 19593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).