4-propoxyhexan-2-yl 4-methylpentanoate

C15H30O3 — CID 145114470

IUPAC4-propoxyhexan-2-yl 4-methylpentanoate
SMILESCCCOC(CC)CC(C)OC(=O)CCC(C)C
InChIInChI=1S/C15H30O3/c1-6-10-17-14(7-2)11-13(5)18-15(16)9-8-12(3)4/h12-14H,6-11H2,1-5H3
InChIKeyCCVYXRSHFUUGLD-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.95
Rot. Bonds10

About 4-propoxyhexan-2-yl 4-methylpentanoate

4-propoxyhexan-2-yl 4-methylpentanoate (PubChem CID 145114470) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 4-propoxyhexan-2-yl 4-methylpentanoate.

Molecular Properties

Compound Name4-propoxyhexan-2-yl 4-methylpentanoate
PubChem CID145114470
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name4-propoxyhexan-2-yl 4-methylpentanoate
SMILESCCCOC(CC)CC(C)OC(=O)CCC(C)C
InChIInChI=1S/C15H30O3/c1-6-10-17-14(7-2)11-13(5)18-15(16)9-8-12(3)4/h12-14H,6-11H2,1-5H3
InChIKeyCCVYXRSHFUUGLD-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-propoxyhexan-2-yl 2-formamidopropanoate
CID 146481405
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
5-O-(5-methylhexan-2-yl) 1-O-propyl pentanedioate
CID 91708312
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
butan-2-yl 4-methylhexanoate
CID 137387388
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
[(2R)-4-hydroxy-4-methylpentan-2-yl] 4-methylpentanoate
CID 124738332
6-methylheptan-2-yl 5-propoxypentanoate
CID 134561735
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
butan-2-yl 4-iodopentanoate
CID 146451457
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966

Frequently Asked Questions

What is the IUPAC name of 4-propoxyhexan-2-yl 4-methylpentanoate?
The IUPAC name of 4-propoxyhexan-2-yl 4-methylpentanoate (CID 145114470) is 4-propoxyhexan-2-yl 4-methylpentanoate.
What is the SMILES notation for 4-propoxyhexan-2-yl 4-methylpentanoate?
The canonical SMILES for 4-propoxyhexan-2-yl 4-methylpentanoate is CCCOC(CC)CC(C)OC(=O)CCC(C)C.
What is the InChIKey of 4-propoxyhexan-2-yl 4-methylpentanoate?
The InChIKey is CCVYXRSHFUUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-6-10-17-14(7-2)11-13(5)18-15(16)9-8-12(3)4/h12-14H,6-11H2,1-5H3.
What are the key properties of 4-propoxyhexan-2-yl 4-methylpentanoate?
4-propoxyhexan-2-yl 4-methylpentanoate has a molecular weight of 258.40 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxyhexan-2-yl 4-methylpentanoate is sourced from PubChem (CID 145114470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).