heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

C19H32O16 — CID 87105338

IUPACheptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCCCCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H16O2.2C6H8O7/c1-2-3-4-5-7(9)6-8;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9H,2-6H2,1H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCQKMZSFTTREJSE-UHFFFAOYSA-N
MW516.45 g/mol
LogP-1.58
Rot. Bonds15

About heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (PubChem CID 87105338) has the molecular formula C19H32O16 and a molecular weight of 516.45 g/mol. Its IUPAC name is heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).

Molecular Properties

Compound Nameheptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
PubChem CID87105338
Molecular FormulaC19H32O16
Molecular Weight516.45 g/mol
Exact Mass516.17
IUPAC Nameheptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILESCCCCCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H16O2.2C6H8O7/c1-2-3-4-5-7(9)6-8;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9H,2-6H2,1H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCQKMZSFTTREJSE-UHFFFAOYSA-N
XLogP-1.58
TPSA304.72 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 5-1.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) 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

ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
decane-1,2-diol;decanoic acid
CID 174865520
hexane-1,4-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105289
carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
acetic acid;octane-1,2-diol
CID 71443933
2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
CID 87823806
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2-diol
CID 158644905
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270

Frequently Asked Questions

What is the IUPAC name of heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The IUPAC name of heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) (CID 87105338) is heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid).
What is the SMILES notation for heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The canonical SMILES for heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is CCCCCC(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
The InChIKey is CQKMZSFTTREJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.2C6H8O7/c1-2-3-4-5-7(9)6-8;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h7-9H,2-6H2,1H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)?
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) has a molecular weight of 516.45 g/mol, XLogP of -1.58, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid) is sourced from PubChem (CID 87105338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).