(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene

C16H28O — CID 90986367

IUPAC(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene
SMILESCO/C=C/C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?
InChIKeyBAQMMKYEYBGINL-NQKZQFAOSA-N
MW236.40 g/mol
LogP5.26
Rot. Bonds8

About (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene

(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene (PubChem CID 90986367) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene.

Molecular Properties

Compound Name(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene
PubChem CID90986367
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene
SMILESCO/C=C/C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?
InChIKeyBAQMMKYEYBGINL-NQKZQFAOSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 15517012
(-)-(3S)-Citronellol
CID 129630260
(3r)-Citronellol
CID 129702262
3h-Farnesol
CID 129716007
Triisopropyloxepine
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1-Ethoxy-3,7-dimethylocta-1,6-diene
CID 149163078
1-Methoxy-4-(propan-2-yl)cyclohexa-1,4-diene
CID 13919448
1-Nona-1,6-dienoxynona-1,6-diene
CID 91493588
(1E,4S)-1-methoxy-4,8-dimethylnona-1,7-diene
CID 10535449
(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine
CID 12986855

Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene?
The IUPAC name of (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene (CID 90986367) is (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene.
What is the SMILES notation for (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene?
The canonical SMILES for (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene is CO/C=C/C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene?
The InChIKey is BAQMMKYEYBGINL-NQKZQFAOSA-N. The full InChI is InChI=1S/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12-13,16H,6-7,9,11H2,1-5H3/b13-12+,15-10?.
What are the key properties of (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene?
(1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene has a molecular weight of 236.40 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxy-3,7,11-trimethyldodeca-1,6,10-triene is sourced from PubChem (CID 90986367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).