5-O-naphthalen-1-yl 1-O-propyl pentanedioate

C18H20O4 — CID 91708094

IUPAC5-O-naphthalen-1-yl 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H20O4/c1-2-13-21-17(19)11-6-12-18(20)22-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3
InChIKeyCJSOUXLHNAATKV-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.87
Rot. Bonds7

About 5-O-naphthalen-1-yl 1-O-propyl pentanedioate

5-O-naphthalen-1-yl 1-O-propyl pentanedioate (PubChem CID 91708094) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-O-naphthalen-1-yl 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-naphthalen-1-yl 1-O-propyl pentanedioate
PubChem CID91708094
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name5-O-naphthalen-1-yl 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H20O4/c1-2-13-21-17(19)11-6-12-18(20)22-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3
InChIKeyCJSOUXLHNAATKV-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
dinaphthalen-1-yl dodecanedioate
CID 14512922
5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
CID 175099618
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
naphthalen-1-yl pentyl carbonate
CID 175011067
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640

Frequently Asked Questions

What is the IUPAC name of 5-O-naphthalen-1-yl 1-O-propyl pentanedioate?
The IUPAC name of 5-O-naphthalen-1-yl 1-O-propyl pentanedioate (CID 91708094) is 5-O-naphthalen-1-yl 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-naphthalen-1-yl 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-naphthalen-1-yl 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of 5-O-naphthalen-1-yl 1-O-propyl pentanedioate?
The InChIKey is CJSOUXLHNAATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-13-21-17(19)11-6-12-18(20)22-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3.
What are the key properties of 5-O-naphthalen-1-yl 1-O-propyl pentanedioate?
5-O-naphthalen-1-yl 1-O-propyl pentanedioate has a molecular weight of 300.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-naphthalen-1-yl 1-O-propyl pentanedioate is sourced from PubChem (CID 91708094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).