4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol

C9H20O7 — CID 162146221

IUPAC4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol
SMILESOCC(O)CC(O)(CC(O)CO)C(O)CO
InChIInChI=1S/C9H20O7/c10-3-6(13)1-9(16,8(15)5-12)2-7(14)4-11/h6-8,10-16H,1-5H2
InChIKeyZKOYYXGNSWZOSM-UHFFFAOYSA-N
MW240.25 g/mol
LogP-3.44
Rot. Bonds8

About 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol

4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol (PubChem CID 162146221) has the molecular formula C9H20O7 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol
PubChem CID162146221
Molecular FormulaC9H20O7
Molecular Weight240.25 g/mol
Exact Mass240.12
IUPAC Name4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol
SMILESOCC(O)CC(O)(CC(O)CO)C(O)CO
InChIInChI=1S/C9H20O7/c10-3-6(13)1-9(16,8(15)5-12)2-7(14)4-11/h6-8,10-16H,1-5H2
InChIKeyZKOYYXGNSWZOSM-UHFFFAOYSA-N
XLogP-3.44
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.25
LogP ≤ 5-3.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
2,4,5-trihydroxy-2-methylpentanoic acid
CID 87080116
1,1-diphosphorosopropane-1,2,3-triol
CID 19961049
4-iodo-4-methylpentane-1,2-diol
CID 174775922
1,1-bis(phosphanyl)propane-1,2,3-triol
CID 87738313
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
CID 160843248
CID 160843248
gold;propane-1,2,3-triol
CID 87239797
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
4-methylpentane-1,2,3,3-tetrol
CID 139934593

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol?
The IUPAC name of 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol (CID 162146221) is 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol?
The canonical SMILES for 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol is OCC(O)CC(O)(CC(O)CO)C(O)CO.
What is the InChIKey of 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol?
The InChIKey is ZKOYYXGNSWZOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O7/c10-3-6(13)1-9(16,8(15)5-12)2-7(14)4-11/h6-8,10-16H,1-5H2.
What are the key properties of 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol?
4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol has a molecular weight of 240.25 g/mol, XLogP of -3.44, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)heptane-1,2,4,6,7-pentol is sourced from PubChem (CID 162146221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).