9-chloro-1,1-diethoxynon-2-yn-4-one

C13H21ClO3 — CID 134836287

IUPAC9-chloro-1,1-diethoxynon-2-yn-4-one
SMILESCCOC(C#CC(=O)CCCCCCl)OCC
InChIInChI=1S/C13H21ClO3/c1-3-16-13(17-4-2)10-9-12(15)8-6-5-7-11-14/h13H,3-8,11H2,1-2H3
InChIKeyIVAMIDONJBGOCF-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.76
Rot. Bonds9

About 9-chloro-1,1-diethoxynon-2-yn-4-one

9-chloro-1,1-diethoxynon-2-yn-4-one (PubChem CID 134836287) has the molecular formula C13H21ClO3 and a molecular weight of 260.76 g/mol. Its IUPAC name is 9-chloro-1,1-diethoxynon-2-yn-4-one.

Molecular Properties

Compound Name9-chloro-1,1-diethoxynon-2-yn-4-one
PubChem CID134836287
Molecular FormulaC13H21ClO3
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Name9-chloro-1,1-diethoxynon-2-yn-4-one
SMILESCCOC(C#CC(=O)CCCCCCl)OCC
InChIInChI=1S/C13H21ClO3/c1-3-16-13(17-4-2)10-9-12(15)8-6-5-7-11-14/h13H,3-8,11H2,1-2H3
InChIKeyIVAMIDONJBGOCF-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6,6-diethoxyhex-4-yn-3-one
CID 86671264
11-chloro-1,1-diethoxyundec-2-yne
CID 10707513
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
CID 161333237
9-hydroxydodec-7-yn-6-one
CID 10965448
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271
12-chlorododecan-2-one
CID 162396741
11-chloroundecan-5-one
CID 162712825
1-chloropentacosan-7-one
CID 162712808
methyl 7-chloroheptanoate
CID 529989
12-chlorododecan-6-one
CID 162712835
1,15-dichloropentadecan-8-one
CID 175201480
chloromethane;11-chloroundecanoic acid
CID 162366476

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,1-diethoxynon-2-yn-4-one?
The IUPAC name of 9-chloro-1,1-diethoxynon-2-yn-4-one (CID 134836287) is 9-chloro-1,1-diethoxynon-2-yn-4-one.
What is the SMILES notation for 9-chloro-1,1-diethoxynon-2-yn-4-one?
The canonical SMILES for 9-chloro-1,1-diethoxynon-2-yn-4-one is CCOC(C#CC(=O)CCCCCCl)OCC.
What is the InChIKey of 9-chloro-1,1-diethoxynon-2-yn-4-one?
The InChIKey is IVAMIDONJBGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO3/c1-3-16-13(17-4-2)10-9-12(15)8-6-5-7-11-14/h13H,3-8,11H2,1-2H3.
What are the key properties of 9-chloro-1,1-diethoxynon-2-yn-4-one?
9-chloro-1,1-diethoxynon-2-yn-4-one has a molecular weight of 260.76 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,1-diethoxynon-2-yn-4-one is sourced from PubChem (CID 134836287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).