[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate

C16H26O2 — CID 19373487

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC=O
InChIInChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+
InChIKeyKSBAOYWMHJTPQU-XGGJEREUSA-N
MW250.38 g/mol
LogP4.58
Rot. Bonds9

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate (PubChem CID 19373487) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate
PubChem CID19373487
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC=O
InChIInChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+
InChIKeyKSBAOYWMHJTPQU-XGGJEREUSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Geranyl Acetate
CID 1549026
Neryl formate
CID 5354882
Neryl acetate
CID 1549025
Geranyl formate
CID 5282109
Farnesyl acetate
CID 94403
trans,trans-Farnesyl acetate
CID 638500
3,7-Dimethylocta-2,6-dienyl acetate
CID 7780
Farnesyl acetate, (2Z,6E)-
CID 1551480
3,7,11,15-Tetramethyl-2E,6E,10E,14-hexadecatetraenyl acetate
CID 5366012
2-Hexen-1-ol, 3-methyl-, 1-acetate
CID 22342475
3,7-Dimethylocta-2,6-dienyl formate
CID 7779
Farnesyl methyl ether
CID 5365855

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate (CID 19373487) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC=O.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate?
The InChIKey is KSBAOYWMHJTPQU-XGGJEREUSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-18-13-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate has a molecular weight of 250.38 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] formate is sourced from PubChem (CID 19373487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).