propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate

C16H30O4 — CID 175519831

IUPACpropyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate
SMILESCCCOC(=O)CCCC(OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-7-11-19-14(17)10-8-9-13(12(2)3)20-15(18)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyKLMKSDDXVMIXBK-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.72
Rot. Bonds8

About propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate

propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate (PubChem CID 175519831) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate.

Molecular Properties

Compound Namepropyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate
PubChem CID175519831
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namepropyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate
SMILESCCCOC(=O)CCCC(OC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-7-11-19-14(17)10-8-9-13(12(2)3)20-15(18)16(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyKLMKSDDXVMIXBK-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
propyl 10-methylundecanoate
CID 138489997
2-methylnonan-3-yl propyl carbonate
CID 129131693
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
bismuthane;propyl pentanoate
CID 174550006
dipropyl 2-methylnonadecanedioate
CID 87117372
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788

Frequently Asked Questions

What is the IUPAC name of propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate?
The IUPAC name of propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate (CID 175519831) is propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate.
What is the SMILES notation for propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate?
The canonical SMILES for propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate is CCCOC(=O)CCCC(OC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate?
The InChIKey is KLMKSDDXVMIXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-11-19-14(17)10-8-9-13(12(2)3)20-15(18)16(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate?
propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate has a molecular weight of 286.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(2,2-dimethylpropanoyloxy)-6-methylheptanoate is sourced from PubChem (CID 175519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).