ethyl (2S)-2-prop-2-enylhexanoate

C11H20O2 — CID 11126953

IUPACethyl (2S)-2-prop-2-enylhexanoate
SMILESC=CC[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3/t10-/m1/s1
InChIKeyZSLQEENRJVWONI-SNVBAGLBSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About ethyl (2S)-2-prop-2-enylhexanoate

ethyl (2S)-2-prop-2-enylhexanoate (PubChem CID 11126953) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl (2S)-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-prop-2-enylhexanoate
PubChem CID11126953
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl (2S)-2-prop-2-enylhexanoate
SMILESC=CC[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3/t10-/m1/s1
InChIKeyZSLQEENRJVWONI-SNVBAGLBSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Isobutyl 10-undecenoate
CID 79457
Ethylhexyl Oleate
CID 6438028
Hexyl 2-methyl-4-pentenoate
CID 57351134
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Ethyl 7-octenoate
CID 544127
Ethyl 6-heptenoate
CID 560341
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-prop-2-enylhexanoate?
The IUPAC name of ethyl (2S)-2-prop-2-enylhexanoate (CID 11126953) is ethyl (2S)-2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl (2S)-2-prop-2-enylhexanoate?
The canonical SMILES for ethyl (2S)-2-prop-2-enylhexanoate is C=CC[C@H](CCCC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-prop-2-enylhexanoate?
The InChIKey is ZSLQEENRJVWONI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)11(12)13-6-3/h5,10H,2,4,6-9H2,1,3H3/t10-/m1/s1.
What are the key properties of ethyl (2S)-2-prop-2-enylhexanoate?
ethyl (2S)-2-prop-2-enylhexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-prop-2-enylhexanoate is sourced from PubChem (CID 11126953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).