ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate

C17H28O4 — CID 11266450

IUPACethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
SMILESCCOC(=O)C(C)(CCCCC#CC(O)C(C)C)C(C)=O
InChIInChI=1S/C17H28O4/c1-6-21-16(20)17(5,14(4)18)12-10-8-7-9-11-15(19)13(2)3/h13,15,19H,6-8,10,12H2,1-5H3
InChIKeyAOEHJNCFPDFFBF-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.73
Rot. Bonds8

About ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate

ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate (PubChem CID 11266450) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
PubChem CID11266450
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
SMILESCCOC(=O)C(C)(CCCCC#CC(O)C(C)C)C(C)=O
InChIInChI=1S/C17H28O4/c1-6-21-16(20)17(5,14(4)18)12-10-8-7-9-11-15(19)13(2)3/h13,15,19H,6-8,10,12H2,1-5H3
InChIKeyAOEHJNCFPDFFBF-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
CID 11288395
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
CID 158421482
ethyl 2-acetyl-2-methylhept-4-ynoate
CID 86093769
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
ethyl 2-acetyl-5-acetyloxy-2-methylhept-6-ynoate
CID 10539826
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate?
The IUPAC name of ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate (CID 11266450) is ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate.
What is the SMILES notation for ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate?
The canonical SMILES for ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate is CCOC(=O)C(C)(CCCCC#CC(O)C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate?
The InChIKey is AOEHJNCFPDFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-21-16(20)17(5,14(4)18)12-10-8-7-9-11-15(19)13(2)3/h13,15,19H,6-8,10,12H2,1-5H3.
What are the key properties of ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate?
ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate has a molecular weight of 296.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate is sourced from PubChem (CID 11266450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).