5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate

C17H30O4 — CID 91705690

IUPAC5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h14-15H,3-13H2,1-2H3
InChIKeyVVDIZUUQOWIXSW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds9

About 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate

5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate (PubChem CID 91705690) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate
PubChem CID91705690
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h14-15H,3-13H2,1-2H3
InChIKeyVVDIZUUQOWIXSW-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) glutarate
CID 89482
Diisostearyl Glutarate
CID 22287872
Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
Glutaric acid, di(2-propylpentyl) ester
CID 91706098
Pentanedioic acid, 1,5-diisodecyl ester
CID 62848
1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Tris(2-ethylhexyl) propane-1,2,3-tricarboxylate
CID 220123
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700749

Frequently Asked Questions

What is the IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate?
The IUPAC name of 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate (CID 91705690) is 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate.
What is the SMILES notation for 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate?
The canonical SMILES for 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate is CC(C)CCOC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate?
The InChIKey is VVDIZUUQOWIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate?
5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohexylmethyl) 1-O-(3-methylbutyl) pentanedioate is sourced from PubChem (CID 91705690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).