1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate

C14H26O4 — CID 171426062

IUPAC1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C14H26O4/c1-6-8-9-12(7-2)14(16)18-11(5)17-13(15)10(3)4/h10-12H,6-9H2,1-5H3
InChIKeyWZNYCWZKPNZSFF-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.29
Rot. Bonds8

About 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate

1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate (PubChem CID 171426062) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
PubChem CID171426062
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C14H26O4/c1-6-8-9-12(7-2)14(16)18-11(5)17-13(15)10(3)4/h10-12H,6-9H2,1-5H3
InChIKeyWZNYCWZKPNZSFF-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxyethyl 2-ethylhexanoate
CID 22112693
pentan-3-yl 2-ethylhexanoate
CID 22213614
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
trimethylplumbyl 2-ethylhexanoate
CID 16683317
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
CID 16684285
CID 16684285

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate?
The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate (CID 171426062) is 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate.
What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate?
The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C)OC(=O)C(C)C.
What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate?
The InChIKey is WZNYCWZKPNZSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-8-9-12(7-2)14(16)18-11(5)17-13(15)10(3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate?
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate has a molecular weight of 258.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate is sourced from PubChem (CID 171426062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).