10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate

C27H42O6 — CID 59821515

IUPAC10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
SMILESCC/C(C)=C/Cc1c(C)c(C)c(OC)c(OC)c1OC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C27H42O6/c1-8-19(2)17-18-22-20(3)21(4)25(31-6)27(32-7)26(22)33-24(29)16-14-12-10-9-11-13-15-23(28)30-5/h17H,8-16,18H2,1-7H3/b19-17+
InChIKeyCSIJQUKRCXPUEX-HTXNQAPBSA-N
MW462.63 g/mol
LogP6.42
Rot. Bonds15

About 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate

10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate (PubChem CID 59821515) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate.

Molecular Properties

Compound Name10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
PubChem CID59821515
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
SMILESCC/C(C)=C/Cc1c(C)c(C)c(OC)c(OC)c1OC(=O)CCCCCCCCC(=O)OC
InChIInChI=1S/C27H42O6/c1-8-19(2)17-18-22-20(3)21(4)25(31-6)27(32-7)26(22)33-24(29)16-14-12-10-9-11-13-15-23(28)30-5/h17H,8-16,18H2,1-7H3/b19-17+
InChIKeyCSIJQUKRCXPUEX-HTXNQAPBSA-N
XLogP6.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate
CID 134474929
3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
CID 89003312
2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
CID 142147533
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
1,2-dimethoxy-3,4,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 89245870
magnesium;1,2,3,4-tetramethoxy-5-methyl-6-[(2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaenyl]benzene;(6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene;chloride
CID 160515882
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 14852324
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 164890062
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate?
The IUPAC name of 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate (CID 59821515) is 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate.
What is the SMILES notation for 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate?
The canonical SMILES for 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate is CC/C(C)=C/Cc1c(C)c(C)c(OC)c(OC)c1OC(=O)CCCCCCCCC(=O)OC.
What is the InChIKey of 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate?
The InChIKey is CSIJQUKRCXPUEX-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H42O6/c1-8-19(2)17-18-22-20(3)21(4)25(31-6)27(32-7)26(22)33-24(29)16-14-12-10-9-11-13-15-23(28)30-5/h17H,8-16,18H2,1-7H3/b19-17+.
What are the key properties of 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate?
10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate has a molecular weight of 462.63 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate is sourced from PubChem (CID 59821515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).