3,7-dimethyloctyl pentanoate

C15H30O2 — CID 3022687

IUPAC3,7-dimethyloctyl pentanoate
SMILESCCCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyLMPYVHIIYCATHK-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds10

About 3,7-dimethyloctyl pentanoate

3,7-dimethyloctyl pentanoate (PubChem CID 3022687) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 3,7-dimethyloctyl pentanoate.

Molecular Properties

Compound Name3,7-dimethyloctyl pentanoate
PubChem CID3022687
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name3,7-dimethyloctyl pentanoate
SMILESCCCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C15H30O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyLMPYVHIIYCATHK-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
16-methylheptadecyl pentanoate
CID 54533139
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl pentanoate?
The IUPAC name of 3,7-dimethyloctyl pentanoate (CID 3022687) is 3,7-dimethyloctyl pentanoate.
What is the SMILES notation for 3,7-dimethyloctyl pentanoate?
The canonical SMILES for 3,7-dimethyloctyl pentanoate is CCCCC(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of 3,7-dimethyloctyl pentanoate?
The InChIKey is LMPYVHIIYCATHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 3,7-dimethyloctyl pentanoate?
3,7-dimethyloctyl pentanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl pentanoate is sourced from PubChem (CID 3022687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).