(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

C34H64O3 — CID 158258427

IUPAC(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.COC(C)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H42O2.C12H22O/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23;1-10(2)7-6-8-11(3)9-12(4)13-5/h16,18-20H,7-15,17H2,1-6H3;7,9,12H,6,8H2,1-5H3/b21-16+;11-9+/t19-,20-;/m1./s1
InChIKeyGHONPQXXBDMMQT-YGCZCRRMSA-N
MW520.88 g/mol
LogP10.65
Rot. Bonds19

About (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate (PubChem CID 158258427) has the molecular formula C34H64O3 and a molecular weight of 520.88 g/mol. Its IUPAC name is (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate.

Molecular Properties

Compound Name(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
PubChem CID158258427
Molecular FormulaC34H64O3
Molecular Weight520.88 g/mol
Exact Mass520.49
IUPAC Name(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.COC(C)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H42O2.C12H22O/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23;1-10(2)7-6-8-11(3)9-12(4)13-5/h16,18-20H,7-15,17H2,1-6H3;7,9,12H,6,8H2,1-5H3/b21-16+;11-9+/t19-,20-;/m1./s1
InChIKeyGHONPQXXBDMMQT-YGCZCRRMSA-N
XLogP10.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.88
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 20833825

Frequently Asked Questions

What is the IUPAC name of (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The IUPAC name of (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate (CID 158258427) is (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate.
What is the SMILES notation for (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The canonical SMILES for (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.COC(C)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
The InChIKey is GHONPQXXBDMMQT-YGCZCRRMSA-N. The full InChI is InChI=1S/C22H42O2.C12H22O/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23;1-10(2)7-6-8-11(3)9-12(4)13-5/h16,18-20H,7-15,17H2,1-6H3;7,9,12H,6,8H2,1-5H3/b21-16+;11-9+/t19-,20-;/m1./s1.
What are the key properties of (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate?
(6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate has a molecular weight of 520.88 g/mol, XLogP of 10.65, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-8-methoxy-2,6-dimethylnona-2,6-diene;[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate is sourced from PubChem (CID 158258427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).