dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate

C40H58O6 — CID 139784072

IUPACdimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(OCC=C(C)CCC=C(C)CCC=C(C)C)cc(OCC=C(C)CCC=C(C)CCC=C(C)C)c1C(=O)OC
InChIInChI=1S/C40H58O6/c1-29(2)15-11-17-31(5)19-13-21-33(7)23-25-45-35-27-36(39(41)43-9)38(40(42)44-10)37(28-35)46-26-24-34(8)22-14-20-32(6)18-12-16-30(3)4/h15-16,19-20,23-24,27-28H,11-14,17-18,21-22,25-26H2,1-10H3
InChIKeyHRZLBAIPXOLFNR-UHFFFAOYSA-N
MW634.90 g/mol
LogP10.86
Rot. Bonds20

About dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate

dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate (PubChem CID 139784072) has the molecular formula C40H58O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
PubChem CID139784072
Molecular FormulaC40H58O6
Molecular Weight634.90 g/mol
Exact Mass634.42
IUPAC Namedimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(OCC=C(C)CCC=C(C)CCC=C(C)C)cc(OCC=C(C)CCC=C(C)CCC=C(C)C)c1C(=O)OC
InChIInChI=1S/C40H58O6/c1-29(2)15-11-17-31(5)19-13-21-33(7)23-25-45-35-27-36(39(41)43-9)38(40(42)44-10)37(28-35)46-26-24-34(8)22-14-20-32(6)18-12-16-30(3)4/h15-16,19-20,23-24,27-28H,11-14,17-18,21-22,25-26H2,1-10H3
InChIKeyHRZLBAIPXOLFNR-UHFFFAOYSA-N
XLogP10.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
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
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone
CID 24761036
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
methyl 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]cyclopentene-1-carboxylate
CID 134859120
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate (CID 139784072) is dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate is COC(=O)c1cc(OCC=C(C)CCC=C(C)CCC=C(C)C)cc(OCC=C(C)CCC=C(C)CCC=C(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate?
The InChIKey is HRZLBAIPXOLFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O6/c1-29(2)15-11-17-31(5)19-13-21-33(7)23-25-45-35-27-36(39(41)43-9)38(40(42)44-10)37(28-35)46-26-24-34(8)22-14-20-32(6)18-12-16-30(3)4/h15-16,19-20,23-24,27-28H,11-14,17-18,21-22,25-26H2,1-10H3.
What are the key properties of dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate?
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate has a molecular weight of 634.90 g/mol, XLogP of 10.86, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 139784072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).