propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate

C14H24O3 — CID 102250135

IUPACpropan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
SMILESCCC/C=C/COC(C(=O)OC(C)C)=C(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10-16-13(11(2)3)14(15)17-12(4)5/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChIKeyFNMBGXDOSXOTEB-CMDGGOBGSA-N
MW240.34 g/mol
LogP3.60
Rot. Bonds7

About propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate

propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate (PubChem CID 102250135) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
PubChem CID102250135
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namepropan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
SMILESCCC/C=C/COC(C(=O)OC(C)C)=C(C)C
InChIInChI=1S/C14H24O3/c1-6-7-8-9-10-16-13(11(2)3)14(15)17-12(4)5/h8-9,12H,6-7,10H2,1-5H3/b9-8+
InChIKeyFNMBGXDOSXOTEB-CMDGGOBGSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15046850
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
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ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Ethyl 4,5-dihydrooxepine-2-carboxylate
CID 13694733
ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
CID 134972768
methyl (Z)-2-prop-2-enoxypent-2-enoate
CID 25023461
Ethyl 2-acetyloxy-4-methylpent-2-enoate
CID 53868304
3-Methyl-2-butenoic acid, oct-3-en-2-yl ester
CID 5353137
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
propan-2-yl (Z)-2-[(E)-hex-2-enoxy]but-2-enoate
CID 11020594

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The IUPAC name of propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate (CID 102250135) is propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate.
What is the SMILES notation for propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The canonical SMILES for propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate is CCC/C=C/COC(C(=O)OC(C)C)=C(C)C.
What is the InChIKey of propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
The InChIKey is FNMBGXDOSXOTEB-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-7-8-9-10-16-13(11(2)3)14(15)17-12(4)5/h8-9,12H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate?
propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate is sourced from PubChem (CID 102250135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).