propan-2-yl (E)-4-oxoundec-2-enoate

C14H24O3 — CID 24974167

IUPACpropan-2-yl (E)-4-oxoundec-2-enoate
SMILESCCCCCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(15)10-11-14(16)17-12(2)3/h10-12H,4-9H2,1-3H3/b11-10+
InChIKeyLQBPMUIAQUXMFC-ZHACJKMWSA-N
MW240.34 g/mol
LogP3.42
Rot. Bonds9

About propan-2-yl (E)-4-oxoundec-2-enoate

propan-2-yl (E)-4-oxoundec-2-enoate (PubChem CID 24974167) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is propan-2-yl (E)-4-oxoundec-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-oxoundec-2-enoate
PubChem CID24974167
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namepropan-2-yl (E)-4-oxoundec-2-enoate
SMILESCCCCCCCC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(15)10-11-14(16)17-12(2)3/h10-12H,4-9H2,1-3H3/b11-10+
InChIKeyLQBPMUIAQUXMFC-ZHACJKMWSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
(E)-tridec-3-ene-2,5-dione
CID 12564114
propan-2-yl undecanoate
CID 3016538
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-oxoundec-2-enoate?
The IUPAC name of propan-2-yl (E)-4-oxoundec-2-enoate (CID 24974167) is propan-2-yl (E)-4-oxoundec-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-oxoundec-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-oxoundec-2-enoate is CCCCCCCC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-oxoundec-2-enoate?
The InChIKey is LQBPMUIAQUXMFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-8-9-13(15)10-11-14(16)17-12(2)3/h10-12H,4-9H2,1-3H3/b11-10+.
What are the key properties of propan-2-yl (E)-4-oxoundec-2-enoate?
propan-2-yl (E)-4-oxoundec-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-oxoundec-2-enoate is sourced from PubChem (CID 24974167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).