2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid

C15H30O7 — CID 158561574

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C9H16O4.C6H14O3/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-6(3-7,4-8)5-9/h1-7H2,(H,10,11)(H,12,13);7-9H,2-5H2,1H3
InChIKeyHQYJEASCTIJOPR-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.25
Rot. Bonds12

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid (PubChem CID 158561574) has the molecular formula C15H30O7 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
PubChem CID158561574
Molecular FormulaC15H30O7
Molecular Weight322.40 g/mol
Exact Mass322.20
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C9H16O4.C6H14O3/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-6(3-7,4-8)5-9/h1-7H2,(H,10,11)(H,12,13);7-9H,2-5H2,1H3
InChIKeyHQYJEASCTIJOPR-UHFFFAOYSA-N
XLogP1.25
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic 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

docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
CID 160913136
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid (CID 158561574) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid is CCC(CO)(CO)CO.O=C(O)CCCCCCCC(=O)O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid?
The InChIKey is HQYJEASCTIJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C6H14O3/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-2-6(3-7,4-8)5-9/h1-7H2,(H,10,11)(H,12,13);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid has a molecular weight of 322.40 g/mol, XLogP of 1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid is sourced from PubChem (CID 158561574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).