3-methylideneheptane-1,2-diol

C8H16O2 — CID 12022117

IUPAC3-methylideneheptane-1,2-diol
SMILESC=C(CCCC)C(O)CO
InChIInChI=1S/C8H16O2/c1-3-4-5-7(2)8(10)6-9/h8-10H,2-6H2,1H3
InChIKeyKFAOGKKVHLIVEY-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.09
Rot. Bonds5

About 3-methylideneheptane-1,2-diol

3-methylideneheptane-1,2-diol (PubChem CID 12022117) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-methylideneheptane-1,2-diol.

Molecular Properties

Compound Name3-methylideneheptane-1,2-diol
PubChem CID12022117
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-methylideneheptane-1,2-diol
SMILESC=C(CCCC)C(O)CO
InChIInChI=1S/C8H16O2/c1-3-4-5-7(2)8(10)6-9/h8-10H,2-6H2,1H3
InChIKeyKFAOGKKVHLIVEY-UHFFFAOYSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylideneheptane-1,2-diol?
The IUPAC name of 3-methylideneheptane-1,2-diol (CID 12022117) is 3-methylideneheptane-1,2-diol.
What is the SMILES notation for 3-methylideneheptane-1,2-diol?
The canonical SMILES for 3-methylideneheptane-1,2-diol is C=C(CCCC)C(O)CO.
What is the InChIKey of 3-methylideneheptane-1,2-diol?
The InChIKey is KFAOGKKVHLIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-7(2)8(10)6-9/h8-10H,2-6H2,1H3.
What are the key properties of 3-methylideneheptane-1,2-diol?
3-methylideneheptane-1,2-diol has a molecular weight of 144.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneheptane-1,2-diol is sourced from PubChem (CID 12022117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).