1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane

C66H130O2 — CID 159018519

IUPAC1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCCCCCCCCCCCCCCCOCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C33H68O.C33H62O/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-34-30-28-33(5)27-23-26-32(4)25-22-24-31(2)3/h31-33H,6-30H2,1-5H3;24,26,28H,6-23,25,27,29-30H2,1-5H3/b;32-26+,33-28+
InChIKeyJTJWGKYETZTHIU-SNCYCIJJSA-N
MW955.76 g/mol
LogP23.61
Rot. Bonds53

About 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane (PubChem CID 159018519) has the molecular formula C66H130O2 and a molecular weight of 955.76 g/mol. Its IUPAC name is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane.

Molecular Properties

Compound Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane
PubChem CID159018519
Molecular FormulaC66H130O2
Molecular Weight955.76 g/mol
Exact Mass955.01
IUPAC Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCCCCCCCCCCCCCCCOCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C33H68O.C33H62O/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-34-30-28-33(5)27-23-26-32(4)25-22-24-31(2)3/h31-33H,6-30H2,1-5H3;24,26,28H,6-23,25,27,29-30H2,1-5H3/b;32-26+,33-28+
InChIKeyJTJWGKYETZTHIU-SNCYCIJJSA-N
XLogP23.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.76
LogP ≤ 523.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane?
The IUPAC name of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane (CID 159018519) is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane.
What is the SMILES notation for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane?
The canonical SMILES for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane is CCCCCCCCCCCCCCCCCCOC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CCCCCCCCCCCCCCCCCCOCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane?
The InChIKey is JTJWGKYETZTHIU-SNCYCIJJSA-N. The full InChI is InChI=1S/C33H68O.C33H62O/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-34-30-28-33(5)27-23-26-32(4)25-22-24-31(2)3/h31-33H,6-30H2,1-5H3;24,26,28H,6-23,25,27,29-30H2,1-5H3/b;32-26+,33-28+.
What are the key properties of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane?
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane has a molecular weight of 955.76 g/mol, XLogP of 23.61, 53 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadecane;1-(3,7,11-trimethyldodecoxy)octadecane is sourced from PubChem (CID 159018519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).