1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one

C9H18O4 — CID 160908664

IUPAC1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one
SMILESCCCC(=O)CC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-2-3-8(13)4-9(5-10,6-11)7-12/h10-12H,2-7H2,1H3
InChIKeySQMDGKTYWWAZSE-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.29
Rot. Bonds7

About 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one

1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one (PubChem CID 160908664) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one.

Molecular Properties

Compound Name1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one
PubChem CID160908664
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one
SMILESCCCC(=O)CC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-2-3-8(13)4-9(5-10,6-11)7-12/h10-12H,2-7H2,1H3
InChIKeySQMDGKTYWWAZSE-UHFFFAOYSA-N
XLogP-0.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one?
The IUPAC name of 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one (CID 160908664) is 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one.
What is the SMILES notation for 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one?
The canonical SMILES for 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one is CCCC(=O)CC(CO)(CO)CO.
What is the InChIKey of 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one?
The InChIKey is SQMDGKTYWWAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-3-8(13)4-9(5-10,6-11)7-12/h10-12H,2-7H2,1H3.
What are the key properties of 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one?
1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one has a molecular weight of 190.24 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-bis(hydroxymethyl)heptan-4-one is sourced from PubChem (CID 160908664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).