(E,2S)-hept-5-en-3-yn-2-ol

C7H10O — CID 85470640

IUPAC(E,2S)-hept-5-en-3-yn-2-ol
SMILESC/C=C/C#C[C@H](C)O
InChIInChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-4,7-8H,1-2H3/b4-3+/t7-/m0/s1
InChIKeyRKGMKMBCTMJQBR-SDLBARTOSA-N
MW110.16 g/mol
LogP0.95
Rot. Bonds

About (E,2S)-hept-5-en-3-yn-2-ol

(E,2S)-hept-5-en-3-yn-2-ol (PubChem CID 85470640) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (E,2S)-hept-5-en-3-yn-2-ol.

Molecular Properties

Compound Name(E,2S)-hept-5-en-3-yn-2-ol
PubChem CID85470640
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(E,2S)-hept-5-en-3-yn-2-ol
SMILESC/C=C/C#C[C@H](C)O
InChIInChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-4,7-8H,1-2H3/b4-3+/t7-/m0/s1
InChIKeyRKGMKMBCTMJQBR-SDLBARTOSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,2S)-hept-5-en-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S)-hept-5-en-3-yn-2-ol?
The IUPAC name of (E,2S)-hept-5-en-3-yn-2-ol (CID 85470640) is (E,2S)-hept-5-en-3-yn-2-ol.
What is the SMILES notation for (E,2S)-hept-5-en-3-yn-2-ol?
The canonical SMILES for (E,2S)-hept-5-en-3-yn-2-ol is C/C=C/C#C[C@H](C)O.
What is the InChIKey of (E,2S)-hept-5-en-3-yn-2-ol?
The InChIKey is RKGMKMBCTMJQBR-SDLBARTOSA-N. The full InChI is InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-4,7-8H,1-2H3/b4-3+/t7-/m0/s1.
What are the key properties of (E,2S)-hept-5-en-3-yn-2-ol?
(E,2S)-hept-5-en-3-yn-2-ol has a molecular weight of 110.16 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-hept-5-en-3-yn-2-ol is sourced from PubChem (CID 85470640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).