1,1-diethoxyhept-5-yn-2-ol

C11H20O3 — CID 104804060

IUPAC1,1-diethoxyhept-5-yn-2-ol
SMILESCC#CCCC(O)C(OCC)OCC
InChIInChI=1S/C11H20O3/c1-4-7-8-9-10(12)11(13-5-2)14-6-3/h10-12H,5-6,8-9H2,1-3H3
InChIKeyQWEANNGCCYGKIY-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.55
Rot. Bonds7

About 1,1-diethoxyhept-5-yn-2-ol

1,1-diethoxyhept-5-yn-2-ol (PubChem CID 104804060) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-diethoxyhept-5-yn-2-ol.

Molecular Properties

Compound Name1,1-diethoxyhept-5-yn-2-ol
PubChem CID104804060
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1,1-diethoxyhept-5-yn-2-ol
SMILESCC#CCCC(O)C(OCC)OCC
InChIInChI=1S/C11H20O3/c1-4-7-8-9-10(12)11(13-5-2)14-6-3/h10-12H,5-6,8-9H2,1-3H3
InChIKeyQWEANNGCCYGKIY-UHFFFAOYSA-N
XLogP1.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2R)-1,1-diethoxy-3-fluoropropan-2-ol
CID 131846513
3-ethoxy-2-methylnon-7-yn-4-amine
CID 116720742
1,1-diethoxypent-4-yn-2-ol
CID 79495751
1,1-diethoxyhept-6-en-2-ol
CID 79496437
6,7-dimethylnon-2-yne
CID 123813434
3-methyloct-6-yn-2-ol
CID 104810026
1,1-diethoxy-5-methylsulfonylpentan-2-ol
CID 79496142
3-ethoxy-N-ethyl-2,2-dimethylnon-7-yn-4-amine
CID 116725712
1-(ethylamino)hept-5-yn-2-ol
CID 104813053
(2S)-3-(diethylamino)-1,1-diethoxypropan-2-ol
CID 95562516
(2S)-3-ethoxy-3-(2-hydroxyethoxy)propane-1,2-diol
CID 89386326
oct-1-en-6-yn-3-ol
CID 22756287

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyhept-5-yn-2-ol?
The IUPAC name of 1,1-diethoxyhept-5-yn-2-ol (CID 104804060) is 1,1-diethoxyhept-5-yn-2-ol.
What is the SMILES notation for 1,1-diethoxyhept-5-yn-2-ol?
The canonical SMILES for 1,1-diethoxyhept-5-yn-2-ol is CC#CCCC(O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxyhept-5-yn-2-ol?
The InChIKey is QWEANNGCCYGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-7-8-9-10(12)11(13-5-2)14-6-3/h10-12H,5-6,8-9H2,1-3H3.
What are the key properties of 1,1-diethoxyhept-5-yn-2-ol?
1,1-diethoxyhept-5-yn-2-ol has a molecular weight of 200.28 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhept-5-yn-2-ol is sourced from PubChem (CID 104804060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).