1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene

C42H52O2 — CID 163113562

IUPAC1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(OC)c(C)c2C)c(C)c1C
InChIInChI=1S/C42H52O2/c1-29(19-15-21-31(3)23-25-39-33(5)27-41(43-11)37(9)35(39)7)17-13-14-18-30(2)20-16-22-32(4)24-26-40-34(6)28-42(44-12)38(10)36(40)8/h13-28H,1-12H3
InChIKeySOXWBUZWHMMBGV-UHFFFAOYSA-N
MW588.88 g/mol
LogP11.73
Rot. Bonds12

About 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene

1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene (PubChem CID 163113562) has the molecular formula C42H52O2 and a molecular weight of 588.88 g/mol. Its IUPAC name is 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
PubChem CID163113562
Molecular FormulaC42H52O2
Molecular Weight588.88 g/mol
Exact Mass588.40
IUPAC Name1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(OC)c(C)c2C)c(C)c1C
InChIInChI=1S/C42H52O2/c1-29(19-15-21-31(3)23-25-39-33(5)27-41(43-11)37(9)35(39)7)17-13-14-18-30(2)20-16-22-32(4)24-26-40-34(6)28-42(44-12)38(10)36(40)8/h13-28H,1-12H3
InChIKeySOXWBUZWHMMBGV-UHFFFAOYSA-N
XLogP11.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene with MolForge

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Related Compounds

7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 123445955
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxyoxane-2-carboxylic acid
CID 125314038
2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19866336
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide
CID 87125006
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54492726

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene?
The IUPAC name of 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene (CID 163113562) is 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene?
The canonical SMILES for 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene is COc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(OC)c(C)c2C)c(C)c1C.
What is the InChIKey of 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene?
The InChIKey is SOXWBUZWHMMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O2/c1-29(19-15-21-31(3)23-25-39-33(5)27-41(43-11)37(9)35(39)7)17-13-14-18-30(2)20-16-22-32(4)24-26-40-34(6)28-42(44-12)38(10)36(40)8/h13-28H,1-12H3.
What are the key properties of 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene?
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene has a molecular weight of 588.88 g/mol, XLogP of 11.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene is sourced from PubChem (CID 163113562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).