propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate

C15H26O3 — CID 102010721

IUPACpropan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate
SMILESCCC/C=C/CO/C(=C/C(C)C)C(=O)OC(C)C
InChIInChI=1S/C15H26O3/c1-6-7-8-9-10-17-14(11-12(2)3)15(16)18-13(4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11+
InChIKeyWGDIIGANAUFDNJ-HUKVCQRGSA-N
MW254.37 g/mol
LogP3.85
Rot. Bonds8

About propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate

propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate (PubChem CID 102010721) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate
PubChem CID102010721
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namepropan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate
SMILESCCC/C=C/CO/C(=C/C(C)C)C(=O)OC(C)C
InChIInChI=1S/C15H26O3/c1-6-7-8-9-10-17-14(11-12(2)3)15(16)18-13(4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11+
InChIKeyWGDIIGANAUFDNJ-HUKVCQRGSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.85
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

3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
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
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
ethyl (E)-2-(2,2-dimethylpropanoyloxy)-4-methylpent-2-enoate
CID 21632758
methyl (Z)-2-prop-2-enoxypent-2-enoate
CID 25023461
Ethyl 2-acetyloxy-4-methylpent-2-enoate
CID 53868304
Methyl 2-(acetyloxy)-4-methylpent-2-enoate
CID 53915366
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate?
The IUPAC name of propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate (CID 102010721) is propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate is CCC/C=C/CO/C(=C/C(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate?
The InChIKey is WGDIIGANAUFDNJ-HUKVCQRGSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-7-8-9-10-17-14(11-12(2)3)15(16)18-13(4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11+.
What are the key properties of propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate?
propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate is sourced from PubChem (CID 102010721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).