4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol

C11H22O4 — CID 122583484

IUPAC4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol
SMILESCCCC(CC)=C(O)C(CO)(CO)CO
InChIInChI=1S/C11H22O4/c1-3-5-9(4-2)10(15)11(6-12,7-13)8-14/h12-15H,3-8H2,1-2H3
InChIKeyQXLZOSSLKASXKG-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.97
Rot. Bonds7

About 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol

4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol (PubChem CID 122583484) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol.

Molecular Properties

Compound Name4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol
PubChem CID122583484
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol
SMILESCCCC(CC)=C(O)C(CO)(CO)CO
InChIInChI=1S/C11H22O4/c1-3-5-9(4-2)10(15)11(6-12,7-13)8-14/h12-15H,3-8H2,1-2H3
InChIKeyQXLZOSSLKASXKG-UHFFFAOYSA-N
XLogP0.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3,4-diethylhept-3-ene;ethane
CID 142049797
2-propylprop-1-ene-1,1,3-triol
CID 172738062
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
2-(difluoromethylidene)pentan-1-ol
CID 167540478
butanoic acid;3-hydroxypropanoic acid
CID 87339228
(2Z,4E,6Z)-3-ethyl-4-methyl-2-propylnona-2,4,6,8-tetraen-1-ol
CID 157029052
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
3-(diaminomethylidene)hexan-1-ol
CID 155659558
butane-1,4-diol;butanoic acid
CID 86642179
5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol
CID 122583490
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
8-ethyl-7-methylundeca-3,4,7-triene
CID 90830873

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol?
The IUPAC name of 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol (CID 122583484) is 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol.
What is the SMILES notation for 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol?
The canonical SMILES for 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol is CCCC(CC)=C(O)C(CO)(CO)CO.
What is the InChIKey of 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol?
The InChIKey is QXLZOSSLKASXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-9(4-2)10(15)11(6-12,7-13)8-14/h12-15H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol?
4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol has a molecular weight of 218.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-bis(hydroxymethyl)hept-3-ene-1,3-diol is sourced from PubChem (CID 122583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).