1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene

C48H74O3 — CID 162436832

IUPAC1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
SMILESCCC/C(C)=C/CC/C(C)=C/COc1cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C48H74O3/c1-12-18-40(6)23-15-26-43(9)29-32-49-46-35-47(50-33-30-44(10)27-16-24-41(7)21-13-19-38(2)3)37-48(36-46)51-34-31-45(11)28-17-25-42(8)22-14-20-39(4)5/h19-20,23-25,29-31,35-37H,12-18,21-22,26-28,32-34H2,1-11H3/b40-23+,41-24+,42-25+,43-29+,44-30+,45-31+
InChIKeyGQKHCHMKACIYMT-GZRQXELTSA-N
MW699.12 g/mol
LogP15.13
Rot. Bonds26

About 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene

1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene (PubChem CID 162436832) has the molecular formula C48H74O3 and a molecular weight of 699.12 g/mol. Its IUPAC name is 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene.

Molecular Properties

Compound Name1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
PubChem CID162436832
Molecular FormulaC48H74O3
Molecular Weight699.12 g/mol
Exact Mass698.56
IUPAC Name1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
SMILESCCC/C(C)=C/CC/C(C)=C/COc1cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C48H74O3/c1-12-18-40(6)23-15-26-43(9)29-32-49-46-35-47(50-33-30-44(10)27-16-24-41(7)21-13-19-38(2)3)37-48(36-46)51-34-31-45(11)28-17-25-42(8)22-14-20-39(4)5/h19-20,23-25,29-31,35-37H,12-18,21-22,26-28,32-34H2,1-11H3/b40-23+,41-24+,42-25+,43-29+,44-30+,45-31+
InChIKeyGQKHCHMKACIYMT-GZRQXELTSA-N
XLogP15.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene with MolForge

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Related Compounds

1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
CID 139784072
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
6-(3,7-dimethylocta-2,6-dienoxy)-2H-naphthalen-1-one
CID 142633096
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene?
The IUPAC name of 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene (CID 162436832) is 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene.
What is the SMILES notation for 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene?
The canonical SMILES for 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene is CCC/C(C)=C/CC/C(C)=C/COc1cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1.
What is the InChIKey of 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene?
The InChIKey is GQKHCHMKACIYMT-GZRQXELTSA-N. The full InChI is InChI=1S/C48H74O3/c1-12-18-40(6)23-15-26-43(9)29-32-49-46-35-47(50-33-30-44(10)27-16-24-41(7)21-13-19-38(2)3)37-48(36-46)51-34-31-45(11)28-17-25-42(8)22-14-20-39(4)5/h19-20,23-25,29-31,35-37H,12-18,21-22,26-28,32-34H2,1-11H3/b40-23+,41-24+,42-25+,43-29+,44-30+,45-31+.
What are the key properties of 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene?
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene has a molecular weight of 699.12 g/mol, XLogP of 15.13, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene is sourced from PubChem (CID 162436832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).