3-methylideneoctan-2-ol

C9H18O — CID 71381282

IUPAC3-methylideneoctan-2-ol
SMILESC=C(CCCCC)C(C)O
InChIInChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h9-10H,2,4-7H2,1,3H3
InChIKeyDMKLYARVVDTRTB-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.50
Rot. Bonds5

About 3-methylideneoctan-2-ol

3-methylideneoctan-2-ol (PubChem CID 71381282) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-methylideneoctan-2-ol.

Molecular Properties

Compound Name3-methylideneoctan-2-ol
PubChem CID71381282
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-methylideneoctan-2-ol
SMILESC=C(CCCCC)C(C)O
InChIInChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h9-10H,2,4-7H2,1,3H3
InChIKeyDMKLYARVVDTRTB-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylideneoctan-2-ol?
The IUPAC name of 3-methylideneoctan-2-ol (CID 71381282) is 3-methylideneoctan-2-ol.
What is the SMILES notation for 3-methylideneoctan-2-ol?
The canonical SMILES for 3-methylideneoctan-2-ol is C=C(CCCCC)C(C)O.
What is the InChIKey of 3-methylideneoctan-2-ol?
The InChIKey is DMKLYARVVDTRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h9-10H,2,4-7H2,1,3H3.
What are the key properties of 3-methylideneoctan-2-ol?
3-methylideneoctan-2-ol has a molecular weight of 142.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoctan-2-ol is sourced from PubChem (CID 71381282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).