5,5-diethoxy-4-methylpent-3-en-1-yne

C10H16O2 — CID 3021755

IUPAC5,5-diethoxy-4-methylpent-3-en-1-yne
SMILESC#CC=C(C)C(OCC)OCC
InChIInChI=1S/C10H16O2/c1-5-8-9(4)10(11-6-2)12-7-3/h1,8,10H,6-7H2,2-4H3
InChIKeyDERQCIKRSQWNOA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds5

About 5,5-diethoxy-4-methylpent-3-en-1-yne

5,5-diethoxy-4-methylpent-3-en-1-yne (PubChem CID 3021755) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5,5-diethoxy-4-methylpent-3-en-1-yne.

Molecular Properties

Compound Name5,5-diethoxy-4-methylpent-3-en-1-yne
PubChem CID3021755
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5,5-diethoxy-4-methylpent-3-en-1-yne
SMILESC#CC=C(C)C(OCC)OCC
InChIInChI=1S/C10H16O2/c1-5-8-9(4)10(11-6-2)12-7-3/h1,8,10H,6-7H2,2-4H3
InChIKeyDERQCIKRSQWNOA-UHFFFAOYSA-N
XLogP1.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-4-methylpent-3-en-1-yne?
The IUPAC name of 5,5-diethoxy-4-methylpent-3-en-1-yne (CID 3021755) is 5,5-diethoxy-4-methylpent-3-en-1-yne.
What is the SMILES notation for 5,5-diethoxy-4-methylpent-3-en-1-yne?
The canonical SMILES for 5,5-diethoxy-4-methylpent-3-en-1-yne is C#CC=C(C)C(OCC)OCC.
What is the InChIKey of 5,5-diethoxy-4-methylpent-3-en-1-yne?
The InChIKey is DERQCIKRSQWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-8-9(4)10(11-6-2)12-7-3/h1,8,10H,6-7H2,2-4H3.
What are the key properties of 5,5-diethoxy-4-methylpent-3-en-1-yne?
5,5-diethoxy-4-methylpent-3-en-1-yne has a molecular weight of 168.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-4-methylpent-3-en-1-yne is sourced from PubChem (CID 3021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).