4-butan-2-yl-3,5-dimethylheptan-4-ol

C13H28O — CID 122384577

IUPAC4-butan-2-yl-3,5-dimethylheptan-4-ol
SMILESCCC(C)C(O)(C(C)CC)C(C)CC
InChIInChI=1S/C13H28O/c1-7-10(4)13(14,11(5)8-2)12(6)9-3/h10-12,14H,7-9H2,1-6H3
InChIKeyDQUOTGWSEAGYJP-UHFFFAOYSA-N
MW200.37 g/mol
LogP3.86
Rot. Bonds6

About 4-butan-2-yl-3,5-dimethylheptan-4-ol

4-butan-2-yl-3,5-dimethylheptan-4-ol (PubChem CID 122384577) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 4-butan-2-yl-3,5-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-butan-2-yl-3,5-dimethylheptan-4-ol
PubChem CID122384577
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name4-butan-2-yl-3,5-dimethylheptan-4-ol
SMILESCCC(C)C(O)(C(C)CC)C(C)CC
InChIInChI=1S/C13H28O/c1-7-10(4)13(14,11(5)8-2)12(6)9-3/h10-12,14H,7-9H2,1-6H3
InChIKeyDQUOTGWSEAGYJP-UHFFFAOYSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3,5-dimethylheptan-4-ol?
The IUPAC name of 4-butan-2-yl-3,5-dimethylheptan-4-ol (CID 122384577) is 4-butan-2-yl-3,5-dimethylheptan-4-ol.
What is the SMILES notation for 4-butan-2-yl-3,5-dimethylheptan-4-ol?
The canonical SMILES for 4-butan-2-yl-3,5-dimethylheptan-4-ol is CCC(C)C(O)(C(C)CC)C(C)CC.
What is the InChIKey of 4-butan-2-yl-3,5-dimethylheptan-4-ol?
The InChIKey is DQUOTGWSEAGYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-7-10(4)13(14,11(5)8-2)12(6)9-3/h10-12,14H,7-9H2,1-6H3.
What are the key properties of 4-butan-2-yl-3,5-dimethylheptan-4-ol?
4-butan-2-yl-3,5-dimethylheptan-4-ol has a molecular weight of 200.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3,5-dimethylheptan-4-ol is sourced from PubChem (CID 122384577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).