2-ethyl-2-prop-2-enylbutane-1,3-diol

C9H18O2 — CID 57039603

IUPAC2-ethyl-2-prop-2-enylbutane-1,3-diol
SMILESC=CCC(CC)(CO)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-9(5-2,7-10)8(3)11/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyYFEIEWLHNDHHJU-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.33
Rot. Bonds5

About 2-ethyl-2-prop-2-enylbutane-1,3-diol

2-ethyl-2-prop-2-enylbutane-1,3-diol (PubChem CID 57039603) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-ethyl-2-prop-2-enylbutane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-prop-2-enylbutane-1,3-diol
PubChem CID57039603
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-ethyl-2-prop-2-enylbutane-1,3-diol
SMILESC=CCC(CC)(CO)C(C)O
InChIInChI=1S/C9H18O2/c1-4-6-9(5-2,7-10)8(3)11/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyYFEIEWLHNDHHJU-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Propanediol, 2-allyl-2-methyl-
CID 213085
2,2-Dimethyl-5-hexen-3-ol
CID 140556
(3S)-2,2-dimethylhex-5-en-3-ol
CID 11018892
4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
2-Propan-2-yl-2-prop-2-enylpropane-1,3-diol
CID 13157915
(2R,3S)-2-prop-2-enylbutane-1,3-diol
CID 13403948
Allylpentaerythritol
CID 54046083
3-Ethyl-5-hexen-2-ol
CID 57027945
2,2-Dimethylhept-6-en-3-ol
CID 12541916
6,6-Dimethylhept-1-en-4-ol
CID 13167008
2-(Hydroxymethyl)-2-(4-methylhepta-1,6-dien-4-yl)propane-1,3-diol
CID 18956485

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-prop-2-enylbutane-1,3-diol?
The IUPAC name of 2-ethyl-2-prop-2-enylbutane-1,3-diol (CID 57039603) is 2-ethyl-2-prop-2-enylbutane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-prop-2-enylbutane-1,3-diol?
The canonical SMILES for 2-ethyl-2-prop-2-enylbutane-1,3-diol is C=CCC(CC)(CO)C(C)O.
What is the InChIKey of 2-ethyl-2-prop-2-enylbutane-1,3-diol?
The InChIKey is YFEIEWLHNDHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-9(5-2,7-10)8(3)11/h4,8,10-11H,1,5-7H2,2-3H3.
What are the key properties of 2-ethyl-2-prop-2-enylbutane-1,3-diol?
2-ethyl-2-prop-2-enylbutane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-prop-2-enylbutane-1,3-diol is sourced from PubChem (CID 57039603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).