prop-1-en-2-yl 2-ethylhexanoate

C11H20O2 — CID 131851777

IUPACprop-1-en-2-yl 2-ethylhexanoate
SMILESC=C(C)OC(=O)C(CC)CCCC
InChIInChI=1S/C11H20O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h10H,3,5-8H2,1-2,4H3
InChIKeyVMPHTBFBZQELAL-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.28
Rot. Bonds6

About prop-1-en-2-yl 2-ethylhexanoate

prop-1-en-2-yl 2-ethylhexanoate (PubChem CID 131851777) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is prop-1-en-2-yl 2-ethylhexanoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-ethylhexanoate
PubChem CID131851777
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameprop-1-en-2-yl 2-ethylhexanoate
SMILESC=C(C)OC(=O)C(CC)CCCC
InChIInChI=1S/C11H20O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h10H,3,5-8H2,1-2,4H3
InChIKeyVMPHTBFBZQELAL-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
trimethylplumbyl 2-ethylhexanoate
CID 16683317
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
CID 16684285
CID 16684285
pentan-3-yl 2-ethylhexanoate
CID 22213614
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-ethylhexanoate?
The IUPAC name of prop-1-en-2-yl 2-ethylhexanoate (CID 131851777) is prop-1-en-2-yl 2-ethylhexanoate.
What is the SMILES notation for prop-1-en-2-yl 2-ethylhexanoate?
The canonical SMILES for prop-1-en-2-yl 2-ethylhexanoate is C=C(C)OC(=O)C(CC)CCCC.
What is the InChIKey of prop-1-en-2-yl 2-ethylhexanoate?
The InChIKey is VMPHTBFBZQELAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h10H,3,5-8H2,1-2,4H3.
What are the key properties of prop-1-en-2-yl 2-ethylhexanoate?
prop-1-en-2-yl 2-ethylhexanoate has a molecular weight of 184.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-ethylhexanoate is sourced from PubChem (CID 131851777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).