3-methylpentane;hydrate

C6H16O — CID 144914279

IUPAC3-methylpentane;hydrate
SMILESCCC(C)CC.O
InChIInChI=1S/C6H14.H2O/c1-4-6(3)5-2;/h6H,4-5H2,1-3H3;1H2
InChIKeyPJCDVWANMOLSHF-UHFFFAOYSA-N
MW104.19 g/mol
LogP1.62
Rot. Bonds2

About 3-methylpentane;hydrate

3-methylpentane;hydrate (PubChem CID 144914279) has the molecular formula C6H16O and a molecular weight of 104.19 g/mol. Its IUPAC name is 3-methylpentane;hydrate.

Molecular Properties

Compound Name3-methylpentane;hydrate
PubChem CID144914279
Molecular FormulaC6H16O
Molecular Weight104.19 g/mol
Exact Mass104.12
IUPAC Name3-methylpentane;hydrate
SMILESCCC(C)CC.O
InChIInChI=1S/C6H14.H2O/c1-4-6(3)5-2;/h6H,4-5H2,1-3H3;1H2
InChIKeyPJCDVWANMOLSHF-UHFFFAOYSA-N
XLogP1.62
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentane;hydrate?
The IUPAC name of 3-methylpentane;hydrate (CID 144914279) is 3-methylpentane;hydrate.
What is the SMILES notation for 3-methylpentane;hydrate?
The canonical SMILES for 3-methylpentane;hydrate is CCC(C)CC.O.
What is the InChIKey of 3-methylpentane;hydrate?
The InChIKey is PJCDVWANMOLSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.H2O/c1-4-6(3)5-2;/h6H,4-5H2,1-3H3;1H2.
What are the key properties of 3-methylpentane;hydrate?
3-methylpentane;hydrate has a molecular weight of 104.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane;hydrate is sourced from PubChem (CID 144914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).