dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate

C39H66O6 — CID 91799262

IUPACdimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate
SMILESCCCCCCCCCCC/C=C/[C@@]1(C(=O)OC)[C@H](C(C)=O)[C@@H](C(C)=O)C(C(=O)OC)=C[C@H]1CCCCCCCCCCCC
InChIInChI=1S/C39H66O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-39(38(43)45-6)33(28-26-24-22-20-18-16-14-12-10-8-2)30-34(37(42)44-5)35(31(3)40)36(39)32(4)41/h27,29-30,33,35-36H,7-26,28H2,1-6H3/b29-27+/t33-,35+,36-,39+/m1/s1
InChIKeyDMUKFIDQLPFUNT-MOJWYZJZSA-N
MW630.95 g/mol
LogP10.07
Rot. Bonds26

About dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate

dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate (PubChem CID 91799262) has the molecular formula C39H66O6 and a molecular weight of 630.95 g/mol. Its IUPAC name is dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate
PubChem CID91799262
Molecular FormulaC39H66O6
Molecular Weight630.95 g/mol
Exact Mass630.49
IUPAC Namedimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate
SMILESCCCCCCCCCCC/C=C/[C@@]1(C(=O)OC)[C@H](C(C)=O)[C@@H](C(C)=O)C(C(=O)OC)=C[C@H]1CCCCCCCCCCCC
InChIInChI=1S/C39H66O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-39(38(43)45-6)33(28-26-24-22-20-18-16-14-12-10-8-2)30-34(37(42)44-5)35(31(3)40)36(39)32(4)41/h27,29-30,33,35-36H,7-26,28H2,1-6H3/b29-27+/t33-,35+,36-,39+/m1/s1
InChIKeyDMUKFIDQLPFUNT-MOJWYZJZSA-N
XLogP10.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 510.07
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'}

Analyze dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl Tetrahydrosarcoate
CID 44445649
Methyl Tortuosoate
CID 16756315
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
(3aS,4S,7R,7aR)-1,6-dihexadecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 10078740
(3aS,4S,7R,7aR)-1,6-didodecyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydro-3H-indene-4-carboxylic acid
CID 44412144
(3aR,4R,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412241
(3aR,4S,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412250
Methyl tetrahydroisosarcoate
CID 24762744
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
Manzamenone A
CID 9987589
7-O-ethyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
CID 10078917
7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
CID 10373146

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate (CID 91799262) is dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate is CCCCCCCCCCC/C=C/[C@@]1(C(=O)OC)[C@H](C(C)=O)[C@@H](C(C)=O)C(C(=O)OC)=C[C@H]1CCCCCCCCCCCC.
What is the InChIKey of dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate?
The InChIKey is DMUKFIDQLPFUNT-MOJWYZJZSA-N. The full InChI is InChI=1S/C39H66O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-39(38(43)45-6)33(28-26-24-22-20-18-16-14-12-10-8-2)30-34(37(42)44-5)35(31(3)40)36(39)32(4)41/h27,29-30,33,35-36H,7-26,28H2,1-6H3/b29-27+/t33-,35+,36-,39+/m1/s1.
What are the key properties of dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate?
dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate has a molecular weight of 630.95 g/mol, XLogP of 10.07, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S,5R,6R)-5,6-diacetyl-3-dodecyl-4-[(E)-tridec-1-enyl]cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 91799262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).