5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C18H30O4 — CID 91704380

IUPAC5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OC(C)C(C)C)CCCC1
InChIInChI=1S/C18H30O4/c1-13(2)15(4)22-18(20)11-7-10-17(19)21-12-16-9-6-5-8-14(16)3/h13,15H,5-12H2,1-4H3
InChIKeyCAKDGMSLMYFZON-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.18
Rot. Bonds8

About 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704380) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704380
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OC(C)C(C)C)CCCC1
InChIInChI=1S/C18H30O4/c1-13(2)15(4)22-18(20)11-7-10-17(19)21-12-16-9-6-5-8-14(16)3/h13,15H,5-12H2,1-4H3
InChIKeyCAKDGMSLMYFZON-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91704240
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91704241
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704263
Glutaric acid, (2-methylcyclohex-1-enyl)methyl but-3-yn-2-yl ester
CID 91704242
Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester
CID 91704265
Glutaric acid, (2-methylcyclohex-1-enyl)methyl cyclohexylmethyl ester
CID 91704266
Glutaric acid, (2-methylcyclohex-1-enyl)methyl dodec-2-en-1-yl ester
CID 91704268
Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester
CID 91704269
Glutaric acid, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-methylpent-3-yl ester
CID 91704381
Glutaric acid, dodec-2-en-1-yl 3-methylbut-2-yl ester
CID 91706561

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704380) is 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CC1=C(COC(=O)CCCC(=O)OC(C)C(C)C)CCCC1.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is CAKDGMSLMYFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-13(2)15(4)22-18(20)11-7-10-17(19)21-12-16-9-6-5-8-14(16)3/h13,15H,5-12H2,1-4H3.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).