1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate

C19H34O4 — CID 91707096

IUPAC1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
SMILESCC(C)C(OC(=O)CCCC(=O)OCC1CCCCC1)C(C)C
InChIInChI=1S/C19H34O4/c1-14(2)19(15(3)4)23-18(21)12-8-11-17(20)22-13-16-9-6-5-7-10-16/h14-16,19H,5-13H2,1-4H3
InChIKeyYZKQHJSZAPRAPY-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.50
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate (PubChem CID 91707096) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
PubChem CID91707096
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
SMILESCC(C)C(OC(=O)CCCC(=O)OCC1CCCCC1)C(C)C
InChIInChI=1S/C19H34O4/c1-14(2)19(15(3)4)23-18(21)12-8-11-17(20)22-13-16-9-6-5-7-10-16/h14-16,19H,5-13H2,1-4H3
InChIKeyYZKQHJSZAPRAPY-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
CID 91705688
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
CID 91707052
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
cycloheptylmethyl hexanoate
CID 54549126
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
cycloheptylmethyl tridecanoate
CID 54548120
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91700749
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
cyclobutylmethyl octanoate
CID 176885511

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate (CID 91707096) is 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate is CC(C)C(OC(=O)CCCC(=O)OCC1CCCCC1)C(C)C.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
The InChIKey is YZKQHJSZAPRAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-14(2)19(15(3)4)23-18(21)12-8-11-17(20)22-13-16-9-6-5-7-10-16/h14-16,19H,5-13H2,1-4H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91707096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).