2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol

C18H40O4 — CID 88623677

IUPAC2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
SMILESCCC(CO)(CO)CC(C)C.CCCCC(CC)(CO)CO
InChIInChI=1S/2C9H20O2/c1-4-9(6-10,7-11)5-8(2)3;1-3-5-6-9(4-2,7-10)8-11/h8,10-11H,4-7H2,1-3H3;10-11H,3-8H2,1-2H3
InChIKeyZNBZVEQTHOOGHY-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.97
Rot. Bonds11

About 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol

2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 88623677) has the molecular formula C18H40O4 and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
PubChem CID88623677
Molecular FormulaC18H40O4
Molecular Weight320.51 g/mol
Exact Mass320.29
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
SMILESCCC(CO)(CO)CC(C)C.CCCCC(CC)(CO)CO
InChIInChI=1S/2C9H20O2/c1-4-9(6-10,7-11)5-8(2)3;1-3-5-6-9(4-2,7-10)8-11/h8,10-11H,4-7H2,1-3H3;10-11H,3-8H2,1-2H3
InChIKeyZNBZVEQTHOOGHY-UHFFFAOYSA-N
XLogP2.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2-(aminomethyl)-2-(2-methylpropyl)hexan-1-ol
CID 106507831
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
CID 161043370
2-ethyl-N-methyl-2-(2-methylpropyl)hexan-1-amine
CID 62725827
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
6,6-dibutyl-2-methyldecane
CID 150480915
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295
4,4-bis(chloromethyl)-2-methyloctane
CID 79448135
2-ethyl-N,2-bis(2-methylpropyl)hexan-1-amine
CID 55220449
2-(3-methylbutyl)-2-pentylpropane-1,3-diol
CID 165147923

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol (CID 88623677) is 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol is CCC(CO)(CO)CC(C)C.CCCCC(CC)(CO)CO.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is ZNBZVEQTHOOGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O2/c1-4-9(6-10,7-11)5-8(2)3;1-3-5-6-9(4-2,7-10)8-11/h8,10-11H,4-7H2,1-3H3;10-11H,3-8H2,1-2H3.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol?
2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 320.51 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 88623677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).