4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid

C8H16O5 — CID 57220607

IUPAC4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
SMILESO=C(O)CC(CO)C(O)CCCO
InChIInChI=1S/C8H16O5/c9-3-1-2-7(11)6(5-10)4-8(12)13/h6-7,9-11H,1-5H2,(H,12,13)
InChIKeyFCSLLZBOQQSJTH-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.80
Rot. Bonds7

About 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid

4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid (PubChem CID 57220607) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid.

Molecular Properties

Compound Name4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
PubChem CID57220607
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
SMILESO=C(O)CC(CO)C(O)CCCO
InChIInChI=1S/C8H16O5/c9-3-1-2-7(11)6(5-10)4-8(12)13/h6-7,9-11H,1-5H2,(H,12,13)
InChIKeyFCSLLZBOQQSJTH-UHFFFAOYSA-N
XLogP-0.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,6-dihydroxyhexyl)dodecanedioic acid
CID 91441769
2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
hexane-1,2,3,6-tetrol
CID 5209802
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
CID 118572704
3-(1-hydroxynonyl)undecanedioic acid
CID 20572461
5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
CID 87560660
2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
1,4-dihydroxybutylcarbamic acid
CID 174782853
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
CID 163015444

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid?
The IUPAC name of 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid (CID 57220607) is 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid.
What is the SMILES notation for 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid?
The canonical SMILES for 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid is O=C(O)CC(CO)C(O)CCCO.
What is the InChIKey of 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid?
The InChIKey is FCSLLZBOQQSJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c9-3-1-2-7(11)6(5-10)4-8(12)13/h6-7,9-11H,1-5H2,(H,12,13).
What are the key properties of 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid?
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid has a molecular weight of 192.21 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid is sourced from PubChem (CID 57220607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).