methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate

C19H32O2 — CID 71369949

IUPACmethyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
SMILESCCC(=CCCC(=CCCC(C)=CC(=O)OC)CC)CC
InChIInChI=1S/C19H32O2/c1-6-17(7-2)12-10-14-18(8-3)13-9-11-16(4)15-19(20)21-5/h12-13,15H,6-11,14H2,1-5H3
InChIKeyCSQIDALAJPYXRD-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.75
Rot. Bonds10

About methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate

methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate (PubChem CID 71369949) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
PubChem CID71369949
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
SMILESCCC(=CCCC(=CCCC(C)=CC(=O)OC)CC)CC
InChIInChI=1S/C19H32O2/c1-6-17(7-2)12-10-14-18(8-3)13-9-11-16(4)15-19(20)21-5/h12-13,15H,6-11,14H2,1-5H3
InChIKeyCSQIDALAJPYXRD-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
CID 173463345
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
CID 101009709
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
methyl (Z)-3-methylpent-2-enoate
CID 12524083
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
CID 6443024
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid
CID 173458043
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
7-ethyl-3-methylnona-2,6-dien-1-ol
CID 54398542

Frequently Asked Questions

What is the IUPAC name of methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate?
The IUPAC name of methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate (CID 71369949) is methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate.
What is the SMILES notation for methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate?
The canonical SMILES for methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate is CCC(=CCCC(=CCCC(C)=CC(=O)OC)CC)CC.
What is the InChIKey of methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate?
The InChIKey is CSQIDALAJPYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-17(7-2)12-10-14-18(8-3)13-9-11-16(4)15-19(20)21-5/h12-13,15H,6-11,14H2,1-5H3.
What are the key properties of methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate?
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate has a molecular weight of 292.46 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate is sourced from PubChem (CID 71369949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).