3-methylhept-1-en-3-ol

C8H16O — CID 551389

IUPAC3-methylhept-1-en-3-ol
SMILESC=CC(C)(O)CCCC
InChIInChI=1S/C8H16O/c1-4-6-7-8(3,9)5-2/h5,9H,2,4,6-7H2,1,3H3
InChIKeyKQPHSLFDLUPNRQ-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.11
Rot. Bonds4

About 3-methylhept-1-en-3-ol

3-methylhept-1-en-3-ol (PubChem CID 551389) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 3-methylhept-1-en-3-ol.

Molecular Properties

Compound Name3-methylhept-1-en-3-ol
PubChem CID551389
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name3-methylhept-1-en-3-ol
SMILESC=CC(C)(O)CCCC
InChIInChI=1S/C8H16O/c1-4-6-7-8(3,9)5-2/h5,9H,2,4,6-7H2,1,3H3
InChIKeyKQPHSLFDLUPNRQ-UHFFFAOYSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylhept-1-en-3-ol?
The IUPAC name of 3-methylhept-1-en-3-ol (CID 551389) is 3-methylhept-1-en-3-ol.
What is the SMILES notation for 3-methylhept-1-en-3-ol?
The canonical SMILES for 3-methylhept-1-en-3-ol is C=CC(C)(O)CCCC.
What is the InChIKey of 3-methylhept-1-en-3-ol?
The InChIKey is KQPHSLFDLUPNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-6-7-8(3,9)5-2/h5,9H,2,4,6-7H2,1,3H3.
What are the key properties of 3-methylhept-1-en-3-ol?
3-methylhept-1-en-3-ol has a molecular weight of 128.21 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhept-1-en-3-ol is sourced from PubChem (CID 551389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).