1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate

C15H26O4 — CID 91707082

IUPAC1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
SMILESCC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C15H26O4/c1-12(2)19-15(17)10-6-9-14(16)18-11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3
InChIKeyBQWPRBKKEWRGHD-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.23
Rot. Bonds7

About 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate

1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate (PubChem CID 91707082) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
PubChem CID91707082
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
SMILESCC(C)OC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C15H26O4/c1-12(2)19-15(17)10-6-9-14(16)18-11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3
InChIKeyBQWPRBKKEWRGHD-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91707096
5-O-but-3-yn-2-yl 1-O-(cyclohexylmethyl) pentanedioate
CID 91705688
1-O-(cyclohexylmethyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91707057
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-propan-2-yl pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate (CID 91707082) is 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate is CC(C)OC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate?
The InChIKey is BQWPRBKKEWRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-12(2)19-15(17)10-6-9-14(16)18-11-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate?
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.23, 7 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-propan-2-yl pentanedioate is sourced from PubChem (CID 91707082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).