(E)-7-propoxyhept-2-en-5-yn-4-ol

C10H16O2 — CID 87459885

IUPAC(E)-7-propoxyhept-2-en-5-yn-4-ol
SMILESC/C=C/C(O)C#CCOCCC
InChIInChI=1S/C10H16O2/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4,8-9H2,1-2H3/b6-3+
InChIKeyDAJPRYASLFUGOV-ZZXKWVIFSA-N
MW168.24 g/mol
LogP1.35
Rot. Bonds4

About (E)-7-propoxyhept-2-en-5-yn-4-ol

(E)-7-propoxyhept-2-en-5-yn-4-ol (PubChem CID 87459885) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-7-propoxyhept-2-en-5-yn-4-ol.

Molecular Properties

Compound Name(E)-7-propoxyhept-2-en-5-yn-4-ol
PubChem CID87459885
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-7-propoxyhept-2-en-5-yn-4-ol
SMILESC/C=C/C(O)C#CCOCCC
InChIInChI=1S/C10H16O2/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4,8-9H2,1-2H3/b6-3+
InChIKeyDAJPRYASLFUGOV-ZZXKWVIFSA-N
XLogP1.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-propoxyhept-2-en-5-yn-4-ol?
The IUPAC name of (E)-7-propoxyhept-2-en-5-yn-4-ol (CID 87459885) is (E)-7-propoxyhept-2-en-5-yn-4-ol.
What is the SMILES notation for (E)-7-propoxyhept-2-en-5-yn-4-ol?
The canonical SMILES for (E)-7-propoxyhept-2-en-5-yn-4-ol is C/C=C/C(O)C#CCOCCC.
What is the InChIKey of (E)-7-propoxyhept-2-en-5-yn-4-ol?
The InChIKey is DAJPRYASLFUGOV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-6-10(11)7-5-9-12-8-4-2/h3,6,10-11H,4,8-9H2,1-2H3/b6-3+.
What are the key properties of (E)-7-propoxyhept-2-en-5-yn-4-ol?
(E)-7-propoxyhept-2-en-5-yn-4-ol has a molecular weight of 168.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-propoxyhept-2-en-5-yn-4-ol is sourced from PubChem (CID 87459885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).