ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate

C14H20O4 — CID 135037044

IUPACethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)COC(C)=O
InChIInChI=1S/C14H20O4/c1-5-17-14(16)9-11(2)7-6-8-12(3)10-18-13(4)15/h6-9H,5,10H2,1-4H3/b7-6+,11-9+,12-8+
InChIKeyRCUCZJZOKWCZKH-NPKXDCJCSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds6

About ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate (PubChem CID 135037044) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
PubChem CID135037044
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)COC(C)=O
InChIInChI=1S/C14H20O4/c1-5-17-14(16)9-11(2)7-6-8-12(3)10-18-13(4)15/h6-9H,5,10H2,1-4H3/b7-6+,11-9+,12-8+
InChIKeyRCUCZJZOKWCZKH-NPKXDCJCSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate (CID 135037044) is ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)COC(C)=O.
What is the InChIKey of ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate?
The InChIKey is RCUCZJZOKWCZKH-NPKXDCJCSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-14(16)9-11(2)7-6-8-12(3)10-18-13(4)15/h6-9H,5,10H2,1-4H3/b7-6+,11-9+,12-8+.
What are the key properties of ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate has a molecular weight of 252.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 135037044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).