5,6-dimethylhept-5-en-3-yn-2-ol

C9H14O — CID 20692985

IUPAC5,6-dimethylhept-5-en-3-yn-2-ol
SMILESCC(C)=C(C)C#CC(C)O
InChIInChI=1S/C9H14O/c1-7(2)8(3)5-6-9(4)10/h9-10H,1-4H3
InChIKeyNBXAKUOCPVDTMT-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.73
Rot. Bonds

About 5,6-dimethylhept-5-en-3-yn-2-ol

5,6-dimethylhept-5-en-3-yn-2-ol (PubChem CID 20692985) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 5,6-dimethylhept-5-en-3-yn-2-ol.

Molecular Properties

Compound Name5,6-dimethylhept-5-en-3-yn-2-ol
PubChem CID20692985
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name5,6-dimethylhept-5-en-3-yn-2-ol
SMILESCC(C)=C(C)C#CC(C)O
InChIInChI=1S/C9H14O/c1-7(2)8(3)5-6-9(4)10/h9-10H,1-4H3
InChIKeyNBXAKUOCPVDTMT-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylhept-5-en-3-yn-2-ol?
The IUPAC name of 5,6-dimethylhept-5-en-3-yn-2-ol (CID 20692985) is 5,6-dimethylhept-5-en-3-yn-2-ol.
What is the SMILES notation for 5,6-dimethylhept-5-en-3-yn-2-ol?
The canonical SMILES for 5,6-dimethylhept-5-en-3-yn-2-ol is CC(C)=C(C)C#CC(C)O.
What is the InChIKey of 5,6-dimethylhept-5-en-3-yn-2-ol?
The InChIKey is NBXAKUOCPVDTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)8(3)5-6-9(4)10/h9-10H,1-4H3.
What are the key properties of 5,6-dimethylhept-5-en-3-yn-2-ol?
5,6-dimethylhept-5-en-3-yn-2-ol has a molecular weight of 138.21 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylhept-5-en-3-yn-2-ol is sourced from PubChem (CID 20692985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).