ethyl (E)-11-acetyloxy-4-oxododec-2-enoate

C16H26O5 — CID 14166017

IUPACethyl (E)-11-acetyloxy-4-oxododec-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CCCCCCC(C)OC(C)=O
InChIInChI=1S/C16H26O5/c1-4-20-16(19)12-11-15(18)10-8-6-5-7-9-13(2)21-14(3)17/h11-13H,4-10H2,1-3H3/b12-11+
InChIKeySJCHUEUADAJBPW-VAWYXSNFSA-N
MW298.38 g/mol
LogP2.97
Rot. Bonds11

About ethyl (E)-11-acetyloxy-4-oxododec-2-enoate

ethyl (E)-11-acetyloxy-4-oxododec-2-enoate (PubChem CID 14166017) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (E)-11-acetyloxy-4-oxododec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-11-acetyloxy-4-oxododec-2-enoate
PubChem CID14166017
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (E)-11-acetyloxy-4-oxododec-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CCCCCCC(C)OC(C)=O
InChIInChI=1S/C16H26O5/c1-4-20-16(19)12-11-15(18)10-8-6-5-7-9-13(2)21-14(3)17/h11-13H,4-10H2,1-3H3/b12-11+
InChIKeySJCHUEUADAJBPW-VAWYXSNFSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-11-acetyloxy-4-oxododec-2-enoate?
The IUPAC name of ethyl (E)-11-acetyloxy-4-oxododec-2-enoate (CID 14166017) is ethyl (E)-11-acetyloxy-4-oxododec-2-enoate.
What is the SMILES notation for ethyl (E)-11-acetyloxy-4-oxododec-2-enoate?
The canonical SMILES for ethyl (E)-11-acetyloxy-4-oxododec-2-enoate is CCOC(=O)/C=C/C(=O)CCCCCCC(C)OC(C)=O.
What is the InChIKey of ethyl (E)-11-acetyloxy-4-oxododec-2-enoate?
The InChIKey is SJCHUEUADAJBPW-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-20-16(19)12-11-15(18)10-8-6-5-7-9-13(2)21-14(3)17/h11-13H,4-10H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-11-acetyloxy-4-oxododec-2-enoate?
ethyl (E)-11-acetyloxy-4-oxododec-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-11-acetyloxy-4-oxododec-2-enoate is sourced from PubChem (CID 14166017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).