3-methylidenepentane;hydrate

C6H14O — CID 162329688

IUPAC3-methylidenepentane;hydrate
SMILESC=C(CC)CC.O
InChIInChI=1S/C6H12.H2O/c1-4-6(3)5-2;/h3-5H2,1-2H3;1H2
InChIKeyAHNLSGLIUYEXCZ-UHFFFAOYSA-N
MW102.18 g/mol
LogP1.54
Rot. Bonds2

About 3-methylidenepentane;hydrate

3-methylidenepentane;hydrate (PubChem CID 162329688) has the molecular formula C6H14O and a molecular weight of 102.18 g/mol. Its IUPAC name is 3-methylidenepentane;hydrate.

Molecular Properties

Compound Name3-methylidenepentane;hydrate
PubChem CID162329688
Molecular FormulaC6H14O
Molecular Weight102.18 g/mol
Exact Mass102.10
IUPAC Name3-methylidenepentane;hydrate
SMILESC=C(CC)CC.O
InChIInChI=1S/C6H12.H2O/c1-4-6(3)5-2;/h3-5H2,1-2H3;1H2
InChIKeyAHNLSGLIUYEXCZ-UHFFFAOYSA-N
XLogP1.54
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepentane;hydrate?
The IUPAC name of 3-methylidenepentane;hydrate (CID 162329688) is 3-methylidenepentane;hydrate.
What is the SMILES notation for 3-methylidenepentane;hydrate?
The canonical SMILES for 3-methylidenepentane;hydrate is C=C(CC)CC.O.
What is the InChIKey of 3-methylidenepentane;hydrate?
The InChIKey is AHNLSGLIUYEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.H2O/c1-4-6(3)5-2;/h3-5H2,1-2H3;1H2.
What are the key properties of 3-methylidenepentane;hydrate?
3-methylidenepentane;hydrate has a molecular weight of 102.18 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepentane;hydrate is sourced from PubChem (CID 162329688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).