2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol

C22H50O3 — CID 18968497

IUPAC2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol
SMILESCCC(CC)CO.CCCC(C)C(C)O.CCCCC(C)(O)CCC
InChIInChI=1S/C9H20O.C7H16O.C6H14O/c1-4-6-8-9(3,10)7-5-2;1-4-5-6(2)7(3)8;1-3-6(4-2)5-7/h10H,4-8H2,1-3H3;6-8H,4-5H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyPUJKRZKABAKAAG-UHFFFAOYSA-N
MW362.64 g/mol
LogP5.95
Rot. Bonds11

About 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol

2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol (PubChem CID 18968497) has the molecular formula C22H50O3 and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol.

Molecular Properties

Compound Name2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol
PubChem CID18968497
Molecular FormulaC22H50O3
Molecular Weight362.64 g/mol
Exact Mass362.38
IUPAC Name2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol
SMILESCCC(CC)CO.CCCC(C)C(C)O.CCCCC(C)(O)CCC
InChIInChI=1S/C9H20O.C7H16O.C6H14O/c1-4-6-8-9(3,10)7-5-2;1-4-5-6(2)7(3)8;1-3-6(4-2)5-7/h10H,4-8H2,1-3H3;6-8H,4-5H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyPUJKRZKABAKAAG-UHFFFAOYSA-N
XLogP5.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(2R)-3-methylhexan-2-ol
CID 88692749
2,4-diethyloctane-1,4-diol
CID 87744704
4,7-dimethylpentadecane-4,7-diol
CID 89335583
6-hydroxy-2,6-dimethylnonanoate
CID 59271392
butane;ethane;3-methylheptan-2-ol
CID 176696047
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
2,4-dibutyl-4-methyloctan-1-ol
CID 141037417
3,8-dimethyldecane-3,7-diol
CID 87743565
13-methylheptacosan-13-ol
CID 87343529

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol?
The IUPAC name of 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol (CID 18968497) is 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol.
What is the SMILES notation for 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol?
The canonical SMILES for 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol is CCC(CC)CO.CCCC(C)C(C)O.CCCCC(C)(O)CCC.
What is the InChIKey of 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol?
The InChIKey is PUJKRZKABAKAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C7H16O.C6H14O/c1-4-6-8-9(3,10)7-5-2;1-4-5-6(2)7(3)8;1-3-6(4-2)5-7/h10H,4-8H2,1-3H3;6-8H,4-5H2,1-3H3;6-7H,3-5H2,1-2H3.
What are the key properties of 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol?
2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol has a molecular weight of 362.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutan-1-ol;3-methylhexan-2-ol;4-methyloctan-4-ol is sourced from PubChem (CID 18968497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).