3,7-dimethylnon-1-yn-3-yl acetate

C13H22O2 — CID 131744189

IUPAC3,7-dimethylnon-1-yn-3-yl acetate
SMILESC#CC(C)(CCCC(C)CC)OC(C)=O
InChIInChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h2,11H,6,8-10H2,1,3-5H3
InChIKeyKJWIJYDMNIPWNT-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.16
Rot. Bonds6

About 3,7-dimethylnon-1-yn-3-yl acetate

3,7-dimethylnon-1-yn-3-yl acetate (PubChem CID 131744189) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,7-dimethylnon-1-yn-3-yl acetate.

Molecular Properties

Compound Name3,7-dimethylnon-1-yn-3-yl acetate
PubChem CID131744189
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,7-dimethylnon-1-yn-3-yl acetate
SMILESC#CC(C)(CCCC(C)CC)OC(C)=O
InChIInChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h2,11H,6,8-10H2,1,3-5H3
InChIKeyKJWIJYDMNIPWNT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-trimethyloctane
CID 522006
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
3-hydroxy-7-methylnonan-2-one
CID 87291437
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
3-methoxy-3,7-dimethylnonane
CID 118351298
2,5-dimethylheptan-2-yl carbamate
CID 123535810
3,5-dimethylhex-1-yn-3-yl N-methylcarbamate
CID 131864218
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
3-methylpent-1-yn-3-yl phosphoroso carbonate
CID 154976073
ethane;3-methylheptane;propan-2-imine
CID 142132474

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylnon-1-yn-3-yl acetate?
The IUPAC name of 3,7-dimethylnon-1-yn-3-yl acetate (CID 131744189) is 3,7-dimethylnon-1-yn-3-yl acetate.
What is the SMILES notation for 3,7-dimethylnon-1-yn-3-yl acetate?
The canonical SMILES for 3,7-dimethylnon-1-yn-3-yl acetate is C#CC(C)(CCCC(C)CC)OC(C)=O.
What is the InChIKey of 3,7-dimethylnon-1-yn-3-yl acetate?
The InChIKey is KJWIJYDMNIPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h2,11H,6,8-10H2,1,3-5H3.
What are the key properties of 3,7-dimethylnon-1-yn-3-yl acetate?
3,7-dimethylnon-1-yn-3-yl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylnon-1-yn-3-yl acetate is sourced from PubChem (CID 131744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).