1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one

C9H18O4 — CID 57130384

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

About 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one

1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one (PubChem CID 57130384) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one.

Molecular Properties

Compound Name1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one
PubChem CID57130384
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one
SMILESCCC(CO)(CO)C(=O)CCCO
InChIInChI=1S/C9H18O4/c1-2-9(6-11,7-12)8(13)4-3-5-10/h10-12H,2-7H2,1H3
InChIKeyHBCOQALBPAVJFO-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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Related Compounds

2,2-bis(hydroxymethyl)butanethioic S-acid
CID 139830400
4-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 79204830
2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
2-(3-hydroxypropyl)pent-2-enoic acid
CID 88785343
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
CID 159702607
5-hydroxypentan-2-one
CID 162230963
N-tert-butyl-4-hydroxybutanamide
CID 11829724
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
methyl 2,2-diethyl-10-hydroxydecanoate
CID 154931124
N-[6-hydroxy-3-(16-methylheptadecanoylamino)hexan-3-yl]-16-methylheptadecanamide
CID 54308557

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one?
The IUPAC name of 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one (CID 57130384) is 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one.
What is the SMILES notation for 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one?
The canonical SMILES for 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one is CCC(CO)(CO)C(=O)CCCO.
What is the InChIKey of 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one?
The InChIKey is HBCOQALBPAVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-9(6-11,7-12)8(13)4-3-5-10/h10-12H,2-7H2,1H3.
What are the key properties of 1-hydroxy-5,5-bis(hydroxymethyl)heptan-4-one?
1-hydroxy-5,5-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-5,5-bis(hydroxymethyl)heptan-4-one is sourced from PubChem (CID 57130384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).