dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate

C29H46O6 — CID 101016440

IUPACdimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)CCCCCCCCc1cc(C[C@H](C)CCCC(C)C)c(C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C29H46O6/c1-21(2)14-13-15-22(3)18-24-19-23(16-11-9-7-8-10-12-17-26(30)33-4)20-25(28(31)34-5)27(24)29(32)35-6/h19-22H,7-18H2,1-6H3/t22-/m1/s1
InChIKeyYFWDIGMAGYHPSX-JOCHJYFZSA-N
MW490.68 g/mol
LogP6.71
Rot. Bonds17

About dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate

dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate (PubChem CID 101016440) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate
PubChem CID101016440
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namedimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)CCCCCCCCc1cc(C[C@H](C)CCCC(C)C)c(C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C29H46O6/c1-21(2)14-13-15-22(3)18-24-19-23(16-11-9-7-8-10-12-17-26(30)33-4)20-25(28(31)34-5)27(24)29(32)35-6/h19-22H,7-18H2,1-6H3/t22-/m1/s1
InChIKeyYFWDIGMAGYHPSX-JOCHJYFZSA-N
XLogP6.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate with MolForge

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Related Compounds

methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate
CID 101344941
methyl 21-methyldocosanoate
CID 14178788
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl 11-methyltridecanoate
CID 14122942
methyl 10,15-dimethylheptadecanoate
CID 162457552
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
dimethyl 3-methylnonadecanedioate
CID 89439795

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate (CID 101016440) is dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate is COC(=O)CCCCCCCCc1cc(C[C@H](C)CCCC(C)C)c(C(=O)OC)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate?
The InChIKey is YFWDIGMAGYHPSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H46O6/c1-21(2)14-13-15-22(3)18-24-19-23(16-11-9-7-8-10-12-17-26(30)33-4)20-25(28(31)34-5)27(24)29(32)35-6/h19-22H,7-18H2,1-6H3/t22-/m1/s1.
What are the key properties of dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate?
dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate has a molecular weight of 490.68 g/mol, XLogP of 6.71, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(2R)-2,6-dimethylheptyl]-5-(9-methoxy-9-oxononyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 101016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).