2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate

C9H22O4 — CID 174496072

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
SMILESC=CC.CCC(CO)(CO)CO.O
InChIInChI=1S/C6H14O3.C3H6.H2O/c1-2-6(3-7,4-8)5-9;1-3-2;/h7-9H,2-5H2,1H3;3H,1H2,2H3;1H2
InChIKeyPBVVHKNNOFTMAP-UHFFFAOYSA-N
MW194.27 g/mol
LogP-0.27
Rot. Bonds4

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate (PubChem CID 174496072) has the molecular formula C9H22O4 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
PubChem CID174496072
Molecular FormulaC9H22O4
Molecular Weight194.27 g/mol
Exact Mass194.15
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
SMILESC=CC.CCC(CO)(CO)CO.O
InChIInChI=1S/C6H14O3.C3H6.H2O/c1-2-6(3-7,4-8)5-9;1-3-2;/h7-9H,2-5H2,1H3;3H,1H2,2H3;1H2
InChIKeyPBVVHKNNOFTMAP-UHFFFAOYSA-N
XLogP-0.27
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 5-0.27
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

ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
CID 87987203
CID 87987203
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2-but-3-enyl-2-ethylhex-5-en-1-ol
CID 159922926
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1-prop-1-enoxyprop-1-ene
CID 173289194

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate (CID 174496072) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate is C=CC.CCC(CO)(CO)CO.O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate?
The InChIKey is PBVVHKNNOFTMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H6.H2O/c1-2-6(3-7,4-8)5-9;1-3-2;/h7-9H,2-5H2,1H3;3H,1H2,2H3;1H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate has a molecular weight of 194.27 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate is sourced from PubChem (CID 174496072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).