3-hydroxyheptadecanedioic acid

C17H32O5 — CID 23052244

IUPAC3-hydroxyheptadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C17H32O5/c18-15(14-17(21)22)12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)20/h15,18H,1-14H2,(H,19,20)(H,21,22)
InChIKeyHMRNVNMNXNHJDG-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.98
Rot. Bonds16

About 3-hydroxyheptadecanedioic acid

3-hydroxyheptadecanedioic acid (PubChem CID 23052244) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-hydroxyheptadecanedioic acid.

Molecular Properties

Compound Name3-hydroxyheptadecanedioic acid
PubChem CID23052244
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-hydroxyheptadecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCC(O)CC(=O)O
InChIInChI=1S/C17H32O5/c18-15(14-17(21)22)12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)20/h15,18H,1-14H2,(H,19,20)(H,21,22)
InChIKeyHMRNVNMNXNHJDG-UHFFFAOYSA-N
XLogP3.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxydodecanedioic acid
CID 16663321
3-hydroxyoctanedioic acid
CID 22328017
(3S)-3-hydroxyheptanedioic acid
CID 87737490
5-hydroxytridecanedioic acid
CID 139805426
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
14-fluoro-13-hydroxytetradecanoic acid
CID 101029960
18,19-dihydroxynonadecanoic acid
CID 87167042
3-hydroxytetracosanoic acid
CID 5312781
27-hydroxynonacosanoic acid
CID 169277027
15-hydroxyheptadecanoic acid
CID 14454507
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
3,13-dihydroxytetradecanoic acid
CID 146242796

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyheptadecanedioic acid?
The IUPAC name of 3-hydroxyheptadecanedioic acid (CID 23052244) is 3-hydroxyheptadecanedioic acid.
What is the SMILES notation for 3-hydroxyheptadecanedioic acid?
The canonical SMILES for 3-hydroxyheptadecanedioic acid is O=C(O)CCCCCCCCCCCCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyheptadecanedioic acid?
The InChIKey is HMRNVNMNXNHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c18-15(14-17(21)22)12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)20/h15,18H,1-14H2,(H,19,20)(H,21,22).
What are the key properties of 3-hydroxyheptadecanedioic acid?
3-hydroxyheptadecanedioic acid has a molecular weight of 316.44 g/mol, XLogP of 3.98, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyheptadecanedioic acid is sourced from PubChem (CID 23052244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).