(3S)-3-hydroxyheptanedioic acid

C7H12O5 — CID 87737490

IUPAC(3S)-3-hydroxyheptanedioic acid
SMILESO=C(O)CCC[C@H](O)CC(=O)O
InChIInChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyLUQDBMUJZYJYMT-YFKPBYRVSA-N
MW176.17 g/mol
LogP0.08
Rot. Bonds6

About (3S)-3-hydroxyheptanedioic acid

(3S)-3-hydroxyheptanedioic acid (PubChem CID 87737490) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S)-3-hydroxyheptanedioic acid.

Molecular Properties

Compound Name(3S)-3-hydroxyheptanedioic acid
PubChem CID87737490
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3S)-3-hydroxyheptanedioic acid
SMILESO=C(O)CCC[C@H](O)CC(=O)O
InChIInChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyLUQDBMUJZYJYMT-YFKPBYRVSA-N
XLogP0.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxyoctanedioic acid
CID 22328017
3-hydroxyheptadecanedioic acid
CID 23052244
3-hydroxydodecanedioic acid
CID 16663321
5-hydroxytridecanedioic acid
CID 139805426
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
(5R)-5-hydroxyheptanoic acid
CID 14029725
6-chloro-5-hydroxyhexanoic acid
CID 139906420
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
3-hydroxyoctanoic acid
CID 159718411
5,5-dihydroxypentanoic acid
CID 57194054
3,13-dihydroxytetradecanoic acid
CID 146242796

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxyheptanedioic acid?
The IUPAC name of (3S)-3-hydroxyheptanedioic acid (CID 87737490) is (3S)-3-hydroxyheptanedioic acid.
What is the SMILES notation for (3S)-3-hydroxyheptanedioic acid?
The canonical SMILES for (3S)-3-hydroxyheptanedioic acid is O=C(O)CCC[C@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxyheptanedioic acid?
The InChIKey is LUQDBMUJZYJYMT-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (3S)-3-hydroxyheptanedioic acid?
(3S)-3-hydroxyheptanedioic acid has a molecular weight of 176.17 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxyheptanedioic acid is sourced from PubChem (CID 87737490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).