methyl 2,7,11-trimethyldodeca-2,4,10-trienoate

C16H26O2 — CID 54097352

IUPACmethyl 2,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCOC(=O)C(C)=CC=CCC(C)CCC=C(C)C
InChIInChI=1S/C16H26O2/c1-13(2)9-8-11-14(3)10-6-7-12-15(4)16(17)18-5/h6-7,9,12,14H,8,10-11H2,1-5H3
InChIKeyMYBDWWKLROSTST-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.43
Rot. Bonds7

About methyl 2,7,11-trimethyldodeca-2,4,10-trienoate

methyl 2,7,11-trimethyldodeca-2,4,10-trienoate (PubChem CID 54097352) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 2,7,11-trimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Namemethyl 2,7,11-trimethyldodeca-2,4,10-trienoate
PubChem CID54097352
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl 2,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCOC(=O)C(C)=CC=CCC(C)CCC=C(C)C
InChIInChI=1S/C16H26O2/c1-13(2)9-8-11-14(3)10-6-7-12-15(4)16(17)18-5/h6-7,9,12,14H,8,10-11H2,1-5H3
InChIKeyMYBDWWKLROSTST-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.43
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097
(1E)-1-chloro-4,8-dimethylnona-1,7-diene
CID 138971565
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
methyl (E)-2,6,10,14-tetramethylpentadec-2-enoate
CID 101242201
6,10-dimethylundeca-3,9-dien-2-yl N-ethylcarbamate
CID 86138659
(2E,5S)-N-(2-hydroxyethyl)-2,5,9-trimethyldeca-2,8-dienamide
CID 11357237
(2Z,4E,7R)-3,7,11-trimethyldodeca-2,4,10-triene
CID 15276139
(2Z,4Z,7S)-3,7,11-trimethyldodeca-2,4,10-triene
CID 98562862
[(2E,5R)-5,9-dimethyldeca-2,8-dienyl] hydrogen sulfate
CID 139263700
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
methyl 10-amino-5,9-dimethyldeca-2,8-dienoate
CID 54405734

Frequently Asked Questions

What is the IUPAC name of methyl 2,7,11-trimethyldodeca-2,4,10-trienoate?
The IUPAC name of methyl 2,7,11-trimethyldodeca-2,4,10-trienoate (CID 54097352) is methyl 2,7,11-trimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for methyl 2,7,11-trimethyldodeca-2,4,10-trienoate?
The canonical SMILES for methyl 2,7,11-trimethyldodeca-2,4,10-trienoate is COC(=O)C(C)=CC=CCC(C)CCC=C(C)C.
What is the InChIKey of methyl 2,7,11-trimethyldodeca-2,4,10-trienoate?
The InChIKey is MYBDWWKLROSTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)9-8-11-14(3)10-6-7-12-15(4)16(17)18-5/h6-7,9,12,14H,8,10-11H2,1-5H3.
What are the key properties of methyl 2,7,11-trimethyldodeca-2,4,10-trienoate?
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate has a molecular weight of 250.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7,11-trimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 54097352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).