1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate

C23H38O4 — CID 91699538

IUPAC1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C23H38O4/c1-5-7-9-17(6-2)15-26-21(24)10-8-11-22(25)27-16-18-12-13-19-14-20(18)23(19,3)4/h12,17,19-20H,5-11,13-16H2,1-4H3
InChIKeyMUXWMNPKPQQYGZ-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.45
Rot. Bonds12

About 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate

1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate (PubChem CID 91699538) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
PubChem CID91699538
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C23H38O4/c1-5-7-9-17(6-2)15-26-21(24)10-8-11-22(25)27-16-18-12-13-19-14-20(18)23(19,3)4/h12,17,19-20H,5-11,13-16H2,1-4H3
InChIKeyMUXWMNPKPQQYGZ-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate with MolForge

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 6-aminohexanoate
CID 61302097
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588

Frequently Asked Questions

What is the IUPAC name of 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate (CID 91699538) is 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate?
The InChIKey is MUXWMNPKPQQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-7-9-17(6-2)15-26-21(24)10-8-11-22(25)27-16-18-12-13-19-14-20(18)23(19,3)4/h12,17,19-20H,5-11,13-16H2,1-4H3.
What are the key properties of 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate?
1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate has a molecular weight of 378.55 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl] 5-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91699538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).