ethyl 2,5,9-trimethyldeca-3,4,6-trienoate

C15H24O2 — CID 173459966

IUPACethyl 2,5,9-trimethyldeca-3,4,6-trienoate
SMILESCCOC(=O)C(C)C=C=C(C)C=CCC(C)C
InChIInChI=1S/C15H24O2/c1-6-17-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h7,9,11-12,14H,6,8H2,1-5H3
InChIKeyAJFZJYMSUNAHFB-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.89
Rot. Bonds6

About ethyl 2,5,9-trimethyldeca-3,4,6-trienoate

ethyl 2,5,9-trimethyldeca-3,4,6-trienoate (PubChem CID 173459966) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 2,5,9-trimethyldeca-3,4,6-trienoate.

Molecular Properties

Compound Nameethyl 2,5,9-trimethyldeca-3,4,6-trienoate
PubChem CID173459966
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl 2,5,9-trimethyldeca-3,4,6-trienoate
SMILESCCOC(=O)C(C)C=C=C(C)C=CCC(C)C
InChIInChI=1S/C15H24O2/c1-6-17-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h7,9,11-12,14H,6,8H2,1-5H3
InChIKeyAJFZJYMSUNAHFB-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5462986
ethyl 2-methylhexa-3,4-dienoate
CID 14173322
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CID 88840952
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
ethyl 2-methylpent-3-enoate
CID 53428586
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate
CID 70271505
[(2Z,4E)-7-methylocta-2,4-dienoyl] (2Z,4E)-7-methylocta-2,4-dienoate
CID 11185384
ethyl (E)-5-oxohex-3-enoate
CID 15568425
prop-2-enyl (E)-5-methylhex-2-enoate
CID 87327194
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
butan-2-one;ethyl 2-hydroxypropanoate
CID 19875658

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,9-trimethyldeca-3,4,6-trienoate?
The IUPAC name of ethyl 2,5,9-trimethyldeca-3,4,6-trienoate (CID 173459966) is ethyl 2,5,9-trimethyldeca-3,4,6-trienoate.
What is the SMILES notation for ethyl 2,5,9-trimethyldeca-3,4,6-trienoate?
The canonical SMILES for ethyl 2,5,9-trimethyldeca-3,4,6-trienoate is CCOC(=O)C(C)C=C=C(C)C=CCC(C)C.
What is the InChIKey of ethyl 2,5,9-trimethyldeca-3,4,6-trienoate?
The InChIKey is AJFZJYMSUNAHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-17-15(16)14(5)11-10-13(4)9-7-8-12(2)3/h7,9,11-12,14H,6,8H2,1-5H3.
What are the key properties of ethyl 2,5,9-trimethyldeca-3,4,6-trienoate?
ethyl 2,5,9-trimethyldeca-3,4,6-trienoate has a molecular weight of 236.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,9-trimethyldeca-3,4,6-trienoate is sourced from PubChem (CID 173459966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).