(3-ethyl-6,7-dimethylnonyl) acetate

C15H30O2 — CID 164829534

IUPAC(3-ethyl-6,7-dimethylnonyl) acetate
SMILESCCC(CCOC(C)=O)CCC(C)C(C)CC
InChIInChI=1S/C15H30O2/c1-6-12(3)13(4)8-9-15(7-2)10-11-17-14(5)16/h12-13,15H,6-11H2,1-5H3
InChIKeyLHJKJUHIWWKJTJ-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.43
Rot. Bonds9

About (3-ethyl-6,7-dimethylnonyl) acetate

(3-ethyl-6,7-dimethylnonyl) acetate (PubChem CID 164829534) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is (3-ethyl-6,7-dimethylnonyl) acetate.

Molecular Properties

Compound Name(3-ethyl-6,7-dimethylnonyl) acetate
PubChem CID164829534
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name(3-ethyl-6,7-dimethylnonyl) acetate
SMILESCCC(CCOC(C)=O)CCC(C)C(C)CC
InChIInChI=1S/C15H30O2/c1-6-12(3)13(4)8-9-15(7-2)10-11-17-14(5)16/h12-13,15H,6-11H2,1-5H3
InChIKeyLHJKJUHIWWKJTJ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-hydroxy-3-(hydroxymethyl)butyl] acetate
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3-methylbutyl acetate;oxophosphanium
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ethyl 2-hydroxypropanoate;3-methylbutyl acetate
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6-(hydroxymethyl)octyl acetate
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3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
heptane;3-methylbutyl acetate
CID 89407384
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CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
butyl acetate;3-methylbutan-1-ol
CID 160765473
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
butan-1-ol;3-methylbutyl acetate
CID 159919407

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6,7-dimethylnonyl) acetate?
The IUPAC name of (3-ethyl-6,7-dimethylnonyl) acetate (CID 164829534) is (3-ethyl-6,7-dimethylnonyl) acetate.
What is the SMILES notation for (3-ethyl-6,7-dimethylnonyl) acetate?
The canonical SMILES for (3-ethyl-6,7-dimethylnonyl) acetate is CCC(CCOC(C)=O)CCC(C)C(C)CC.
What is the InChIKey of (3-ethyl-6,7-dimethylnonyl) acetate?
The InChIKey is LHJKJUHIWWKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-6-12(3)13(4)8-9-15(7-2)10-11-17-14(5)16/h12-13,15H,6-11H2,1-5H3.
What are the key properties of (3-ethyl-6,7-dimethylnonyl) acetate?
(3-ethyl-6,7-dimethylnonyl) acetate has a molecular weight of 242.40 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,7-dimethylnonyl) acetate is sourced from PubChem (CID 164829534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).