2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid

C11H24O6 — CID 87271774

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
SMILESCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C6H12O2.C5H12O4/c1-2-3-4-5-6(7)8;6-1-5(2-7,3-8)4-9/h2-5H2,1H3,(H,7,8);6-9H,1-4H2
InChIKeyBDBZNOLQRHDUOQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.41
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid (PubChem CID 87271774) has the molecular formula C11H24O6 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
PubChem CID87271774
Molecular FormulaC11H24O6
Molecular Weight252.31 g/mol
Exact Mass252.16
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
SMILESCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C6H12O2.C5H12O4/c1-2-3-4-5-6(7)8;6-1-5(2-7,3-8)4-9/h2-5H2,1H3,(H,7,8);6-9H,1-4H2
InChIKeyBDBZNOLQRHDUOQ-UHFFFAOYSA-N
XLogP-0.41
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
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
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;(Z)-octadec-9-enoic acid
CID 6436385
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid (CID 87271774) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid is CCCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid?
The InChIKey is BDBZNOLQRHDUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H12O4/c1-2-3-4-5-6(7)8;6-1-5(2-7,3-8)4-9/h2-5H2,1H3,(H,7,8);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of -0.41, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid is sourced from PubChem (CID 87271774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).