ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate

C16H28O2 — CID 21437517

IUPACethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCC(C)C
InChIInChI=1S/C16H28O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7,9,12-14H,6,8,10-11H2,1-5H3/b9-7+,15-12+
InChIKeyIDPAPUOTFCVRHZ-KDFHGORWSA-N
MW252.40 g/mol
LogP4.51
Rot. Bonds8

About ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate

ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate (PubChem CID 21437517) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
PubChem CID21437517
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCC(C)C
InChIInChI=1S/C16H28O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7,9,12-14H,6,8,10-11H2,1-5H3/b9-7+,15-12+
InChIKeyIDPAPUOTFCVRHZ-KDFHGORWSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate (CID 21437517) is ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/CC(C)CCC(C)C.
What is the InChIKey of ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate?
The InChIKey is IDPAPUOTFCVRHZ-KDFHGORWSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7,9,12-14H,6,8,10-11H2,1-5H3/b9-7+,15-12+.
What are the key properties of ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate?
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate has a molecular weight of 252.40 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate is sourced from PubChem (CID 21437517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).