methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate

C16H26O2 — CID 86733723

IUPACmethyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCOC(=O)C=C(C)/C=C\CC(C)CCC=C(C)C
InChIInChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7-8,11-12,14H,6,9-10H2,1-5H3/b11-7-,15-12?
InChIKeyXATUNCMAMHNERS-QBUZNQLTSA-N
MW250.38 g/mol
LogP4.43
Rot. Bonds7

About methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate

methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate (PubChem CID 86733723) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Namemethyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
PubChem CID86733723
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCOC(=O)C=C(C)/C=C\CC(C)CCC=C(C)C
InChIInChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7-8,11-12,14H,6,9-10H2,1-5H3/b11-7-,15-12?
InChIKeyXATUNCMAMHNERS-QBUZNQLTSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The IUPAC name of methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate (CID 86733723) is methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The canonical SMILES for methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate is COC(=O)C=C(C)/C=C\CC(C)CCC=C(C)C.
What is the InChIKey of methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate?
The InChIKey is XATUNCMAMHNERS-QBUZNQLTSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7-8,11-12,14H,6,9-10H2,1-5H3/b11-7-,15-12?.
What are the key properties of methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate?
methyl (4Z)-3,7,11-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 (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 86733723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).