1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate

C18H32O4 — CID 91707019

IUPAC1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
SMILESCCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H32O4/c1-3-15(4-2)13-21-17(19)11-8-12-18(20)22-14-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3
InChIKeyWGFDHNRRDWGGIK-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds10

About 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate (PubChem CID 91707019) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
PubChem CID91707019
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
SMILESCCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1
InChIInChI=1S/C18H32O4/c1-3-15(4-2)13-21-17(19)11-8-12-18(20)22-14-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3
InChIKeyWGFDHNRRDWGGIK-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(cyclohexylmethyl) 3-O-(2-ethylpentyl) propanedioate
CID 142364260
cycloheptylmethyl hexanoate
CID 54549126
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
cycloheptylmethyl tridecanoate
CID 54548120
1-O-(cyclohexylmethyl) 5-O-hexan-3-yl pentanedioate
CID 91707052
1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91707096
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
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
cyclobutylmethyl octanoate
CID 176885511
bis(2-ethylbutyl) butanedioate
CID 87567542

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate (CID 91707019) is 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate is CCC(CC)COC(=O)CCCC(=O)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate?
The InChIKey is WGFDHNRRDWGGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-15(4-2)13-21-17(19)11-8-12-18(20)22-14-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.26, 10 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-ethylbutyl) pentanedioate is sourced from PubChem (CID 91707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).