3,3-bis(hydroxymethyl)pentanoic acid

C7H14O4 — CID 123622659

IUPAC3,3-bis(hydroxymethyl)pentanoic acid
SMILESCCC(CO)(CO)CC(=O)O
InChIInChI=1S/C7H14O4/c1-2-7(4-8,5-9)3-6(10)11/h8-9H,2-5H2,1H3,(H,10,11)
InChIKeyLEVLXHHUHINPGI-UHFFFAOYSA-N
MW162.19 g/mol
LogP-0.16
Rot. Bonds5

About 3,3-bis(hydroxymethyl)pentanoic acid

3,3-bis(hydroxymethyl)pentanoic acid (PubChem CID 123622659) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)pentanoic acid
PubChem CID123622659
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Name3,3-bis(hydroxymethyl)pentanoic acid
SMILESCCC(CO)(CO)CC(=O)O
InChIInChI=1S/C7H14O4/c1-2-7(4-8,5-9)3-6(10)11/h8-9H,2-5H2,1H3,(H,10,11)
InChIKeyLEVLXHHUHINPGI-UHFFFAOYSA-N
XLogP-0.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
3-ethyl-3-propylhexanoic acid
CID 174620976
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid
CID 89274364
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105301
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)
CID 157350306
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)pentanoic acid?
The IUPAC name of 3,3-bis(hydroxymethyl)pentanoic acid (CID 123622659) is 3,3-bis(hydroxymethyl)pentanoic acid.
What is the SMILES notation for 3,3-bis(hydroxymethyl)pentanoic acid?
The canonical SMILES for 3,3-bis(hydroxymethyl)pentanoic acid is CCC(CO)(CO)CC(=O)O.
What is the InChIKey of 3,3-bis(hydroxymethyl)pentanoic acid?
The InChIKey is LEVLXHHUHINPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-2-7(4-8,5-9)3-6(10)11/h8-9H,2-5H2,1H3,(H,10,11).
What are the key properties of 3,3-bis(hydroxymethyl)pentanoic acid?
3,3-bis(hydroxymethyl)pentanoic acid has a molecular weight of 162.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 123622659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).