methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C16H26O2 — CID 12527597

IUPACmethyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(/C)CC/C=C(\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/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12-
InChIKeyNWKXNIPBVLQYAB-DZKMRSEMSA-N
MW250.38 g/mol
LogP4.58
Rot. Bonds7

About methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 12527597) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID12527597
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(/C)CC/C=C(\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/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12-
InChIKeyNWKXNIPBVLQYAB-DZKMRSEMSA-N
XLogP4.58
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 ≤ 54.58
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

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Methyl 2-nonenoate
CID 5368076
Geranyl propionate
CID 5355853
Methyl oct-2-enoate
CID 5364532
Farnesyl acetate
CID 94403
Geranyl isobutyrate
CID 6086514

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 12527597) is methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is COC(=O)/C=C(/C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is NWKXNIPBVLQYAB-DZKMRSEMSA-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/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12-.
What are the key properties of methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 250.38 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 12527597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).