pentane-1,3,3-triol

C5H12O3 — CID 22001019

IUPACpentane-1,3,3-triol
SMILESCCC(O)(O)CCO
InChIInChI=1S/C5H12O3/c1-2-5(7,8)3-4-6/h6-8H,2-4H2,1H3
InChIKeyMYUVVKMYOVMEAW-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.54
Rot. Bonds3

About pentane-1,3,3-triol

pentane-1,3,3-triol (PubChem CID 22001019) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is pentane-1,3,3-triol.

Molecular Properties

Compound Namepentane-1,3,3-triol
PubChem CID22001019
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Namepentane-1,3,3-triol
SMILESCCC(O)(O)CCO
InChIInChI=1S/C5H12O3/c1-2-5(7,8)3-4-6/h6-8H,2-4H2,1H3
InChIKeyMYUVVKMYOVMEAW-UHFFFAOYSA-N
XLogP-0.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze pentane-1,3,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-diethylhexane-1,3,4-triol
CID 141316281
1-bromopentane-3,3-diol
CID 141205989
octane-3,3-diol
CID 157318438
nonane-3,3-diol
CID 22472104
CID 162309133
CID 162309133
7,7,7-trichloroheptane-3,3-diol
CID 174561037
3-ethylpent-4-yne-1,3-diol
CID 59660057
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
1-aminobutane-2,2-diol
CID 158169246
3,3-diethylhexane-1,6-diol
CID 87792714
3-ethyl-3-(methylamino)pentan-1-ol
CID 65235166

Frequently Asked Questions

What is the IUPAC name of pentane-1,3,3-triol?
The IUPAC name of pentane-1,3,3-triol (CID 22001019) is pentane-1,3,3-triol.
What is the SMILES notation for pentane-1,3,3-triol?
The canonical SMILES for pentane-1,3,3-triol is CCC(O)(O)CCO.
What is the InChIKey of pentane-1,3,3-triol?
The InChIKey is MYUVVKMYOVMEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-2-5(7,8)3-4-6/h6-8H,2-4H2,1H3.
What are the key properties of pentane-1,3,3-triol?
pentane-1,3,3-triol has a molecular weight of 120.15 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,3,3-triol is sourced from PubChem (CID 22001019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).