pentan-3-yl 2-ethylhexanoate

C13H26O2 — CID 22213614

IUPACpentan-3-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(CC)CC
InChIInChI=1S/C13H26O2/c1-5-9-10-11(6-2)13(14)15-12(7-3)8-4/h11-12H,5-10H2,1-4H3
InChIKeyXNUDNTHUHKYAHQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds8

About pentan-3-yl 2-ethylhexanoate

pentan-3-yl 2-ethylhexanoate (PubChem CID 22213614) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is pentan-3-yl 2-ethylhexanoate.

Molecular Properties

Compound Namepentan-3-yl 2-ethylhexanoate
PubChem CID22213614
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namepentan-3-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(CC)CC
InChIInChI=1S/C13H26O2/c1-5-9-10-11(6-2)13(14)15-12(7-3)8-4/h11-12H,5-10H2,1-4H3
InChIKeyXNUDNTHUHKYAHQ-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
dodecan-5-yl 2-ethylhexanoate;ethoxyethane
CID 87601702
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
trimethylplumbyl 2-ethylhexanoate
CID 16683317
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
[2-(2-ethylhexanoyloxy)-3-(3-ethylhexanoyloxy)propyl] 2-ethylhexanoate
CID 122130018
CID 16684285
CID 16684285
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-ethylhexanoate?
The IUPAC name of pentan-3-yl 2-ethylhexanoate (CID 22213614) is pentan-3-yl 2-ethylhexanoate.
What is the SMILES notation for pentan-3-yl 2-ethylhexanoate?
The canonical SMILES for pentan-3-yl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl 2-ethylhexanoate?
The InChIKey is XNUDNTHUHKYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-9-10-11(6-2)13(14)15-12(7-3)8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of pentan-3-yl 2-ethylhexanoate?
pentan-3-yl 2-ethylhexanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-ethylhexanoate is sourced from PubChem (CID 22213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).