4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate

C13H21FO4 — CID 91700798

IUPAC4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate
SMILESO=C(CCC(=O)OCC1CCCCC1)OCCF
InChIInChI=1S/C13H21FO4/c14-8-9-17-12(15)6-7-13(16)18-10-11-4-2-1-3-5-11/h11H,1-10H2
InChIKeyOMSUINKBDSPRTM-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.40
Rot. Bonds7

About 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate

4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate (PubChem CID 91700798) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate
PubChem CID91700798
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate
SMILESO=C(CCC(=O)OCC1CCCCC1)OCCF
InChIInChI=1S/C13H21FO4/c14-8-9-17-12(15)6-7-13(16)18-10-11-4-2-1-3-5-11/h11H,1-10H2
InChIKeyOMSUINKBDSPRTM-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
cycloheptylmethyl hexanoate
CID 54549126
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
cycloheptylmethyl tridecanoate
CID 54548120
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
2-cyclohexylethyl 2-aminoacetate
CID 54016535
1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91700749
cyclohexylmethyl but-3-enoate
CID 142409081

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate (CID 91700798) is 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate is O=C(CCC(=O)OCC1CCCCC1)OCCF.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate?
The InChIKey is OMSUINKBDSPRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c14-8-9-17-12(15)6-7-13(16)18-10-11-4-2-1-3-5-11/h11H,1-10H2.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate?
4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate has a molecular weight of 260.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate is sourced from PubChem (CID 91700798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).