1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one

C13H26O7 — CID 174894992

IUPAC1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
SMILESO=C(CCC(CO)(CO)CO)CCC(CO)(CO)CO
InChIInChI=1S/C13H26O7/c14-5-12(6-15,7-16)3-1-11(20)2-4-13(8-17,9-18)10-19/h14-19H,1-10H2
InChIKeyUTNVEAIDAPNJCT-UHFFFAOYSA-N
MW294.34 g/mol
LogP-1.96
Rot. Bonds12

About 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one

1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one (PubChem CID 174894992) has the molecular formula C13H26O7 and a molecular weight of 294.34 g/mol. Its IUPAC name is 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one.

Molecular Properties

Compound Name1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
PubChem CID174894992
Molecular FormulaC13H26O7
Molecular Weight294.34 g/mol
Exact Mass294.17
IUPAC Name1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one
SMILESO=C(CCC(CO)(CO)CO)CCC(CO)(CO)CO
InChIInChI=1S/C13H26O7/c14-5-12(6-15,7-16)3-1-11(20)2-4-13(8-17,9-18)10-19/h14-19H,1-10H2
InChIKeyUTNVEAIDAPNJCT-UHFFFAOYSA-N
XLogP-1.96
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.34
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
methyl 7-hydroxy-6,6-bis(hydroxymethyl)-2,3-dimethylhept-2-enoate
CID 57005806
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
CID 87586892
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
CID 87346311
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
12-hydroxy-2,2,11,11-tetramethyl-5,8-dioxododecanal
CID 59356093
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
CID 175035735

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one?
The IUPAC name of 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one (CID 174894992) is 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one.
What is the SMILES notation for 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one?
The canonical SMILES for 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one is O=C(CCC(CO)(CO)CO)CCC(CO)(CO)CO.
What is the InChIKey of 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one?
The InChIKey is UTNVEAIDAPNJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O7/c14-5-12(6-15,7-16)3-1-11(20)2-4-13(8-17,9-18)10-19/h14-19H,1-10H2.
What are the key properties of 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one?
1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one has a molecular weight of 294.34 g/mol, XLogP of -1.96, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-2,2,8,8-tetrakis(hydroxymethyl)nonan-5-one is sourced from PubChem (CID 174894992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).