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

C19H32O4 — CID 91704381

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCC1=C(C)CCCC1)C(C)C
InChIInChI=1S/C19H32O4/c1-5-17(14(2)3)23-19(21)12-8-11-18(20)22-13-16-10-7-6-9-15(16)4/h14,17H,5-13H2,1-4H3
InChIKeyDTOFYLQVDMAUSC-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.57
Rot. Bonds9

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

1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91704381) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91704381
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC(OC(=O)CCCC(=O)OCC1=C(C)CCCC1)C(C)C
InChIInChI=1S/C19H32O4/c1-5-17(14(2)3)23-19(21)12-8-11-18(20)22-13-16-10-7-6-9-15(16)4/h14,17H,5-13H2,1-4H3
InChIKeyDTOFYLQVDMAUSC-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91704240
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
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 3-methylbut-2-yl ester
CID 91704380
Glutaric acid, 2-(cyclohexyl)ethyl dodec-2-en-1-yl ester
CID 91704755
Glutaric acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91705420

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91704381) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate is CCC(OC(=O)CCCC(=O)OCC1=C(C)CCCC1)C(C)C.
What is the InChIKey of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is DTOFYLQVDMAUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-17(14(2)3)23-19(21)12-8-11-18(20)22-13-16-10-7-6-9-15(16)4/h14,17H,5-13H2,1-4H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91704381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).