2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol

C10H20O3 — CID 88651000

IUPAC2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol
SMILESC=CC(CO)(CO)C(C)(C)CCO
InChIInChI=1S/C10H20O3/c1-4-10(7-12,8-13)9(2,3)5-6-11/h4,11-13H,1,5-8H2,2-3H3
InChIKeyAQCVPVYNRYFKSV-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.55
Rot. Bonds6

About 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol

2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol (PubChem CID 88651000) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol.

Molecular Properties

Compound Name2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol
PubChem CID88651000
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol
SMILESC=CC(CO)(CO)C(C)(C)CCO
InChIInChI=1S/C10H20O3/c1-4-10(7-12,8-13)9(2,3)5-6-11/h4,11-13H,1,5-8H2,2-3H3
InChIKeyAQCVPVYNRYFKSV-UHFFFAOYSA-N
XLogP0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
CID 175377190
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CID 160533031
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3-ethenylpent-4-ene-1,3-diol
CID 57295100
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CID 54159486
3,3-dichloropent-4-en-1-ol
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6-(8-hydroxy-3-methyloct-1-en-3-yl)oxy-6-methyloct-7-en-1-ol
CID 169099356
2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol
CID 139805885
(4S)-4-methylhept-6-ene-1,4-diol
CID 10464446
bis(ethane-1,2-diol);ethene;tetrakis(prop-1-ene)
CID 173186866
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
4,4-dimethylpentan-1-ol;3-methylbut-1-ene
CID 157179674

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol?
The IUPAC name of 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol (CID 88651000) is 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol.
What is the SMILES notation for 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol?
The canonical SMILES for 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol is C=CC(CO)(CO)C(C)(C)CCO.
What is the InChIKey of 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol?
The InChIKey is AQCVPVYNRYFKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-10(7-12,8-13)9(2,3)5-6-11/h4,11-13H,1,5-8H2,2-3H3.
What are the key properties of 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol?
2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol has a molecular weight of 188.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-(hydroxymethyl)-3,3-dimethylpentane-1,5-diol is sourced from PubChem (CID 88651000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).