(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate

C14H20O3 — CID 101177948

IUPAC(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate
SMILESCC#CC(C)(CCC#CC(C)(C)O)OC(C)=O
InChIInChI=1S/C14H20O3/c1-6-9-14(5,17-12(2)15)11-8-7-10-13(3,4)16/h16H,8,11H2,1-5H3
InChIKeyYPOSJGYVCXASQZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds3

About (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate

(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate (PubChem CID 101177948) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate.

Molecular Properties

Compound Name(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate
PubChem CID101177948
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate
SMILESCC#CC(C)(CCC#CC(C)(C)O)OC(C)=O
InChIInChI=1S/C14H20O3/c1-6-9-14(5,17-12(2)15)11-8-7-10-13(3,4)16/h16H,8,11H2,1-5H3
InChIKeyYPOSJGYVCXASQZ-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160
2-methylhept-3-yn-2-ol
CID 566135
(7-chloro-4-methylhept-2-yn-4-yl) methyl carbonate
CID 15416654
dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate
CID 121001333
(1-chloro-2-cyanopropan-2-yl) acetate
CID 55303868
[6-cyano-1-(2,3-dimethyloxiran-2-yl)-3-methylhex-1-yn-3-yl] acetate
CID 10514754
2-methyl-5-(3-methylpent-1-yn-3-yloxy)pent-3-yn-2-ol
CID 12813395
1,2-dihydroxypropan-2-yl acetate
CID 19969270
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
tert-butyl acetate
CID 159704758
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
3,3-dimethylhex-4-yn-2-one
CID 20642845

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate?
The IUPAC name of (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate (CID 101177948) is (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate.
What is the SMILES notation for (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate?
The canonical SMILES for (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate is CC#CC(C)(CCC#CC(C)(C)O)OC(C)=O.
What is the InChIKey of (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate?
The InChIKey is YPOSJGYVCXASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-6-9-14(5,17-12(2)15)11-8-7-10-13(3,4)16/h16H,8,11H2,1-5H3.
What are the key properties of (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate?
(9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate has a molecular weight of 236.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-4,9-dimethyldeca-2,7-diyn-4-yl) acetate is sourced from PubChem (CID 101177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).