10-O-naphthalen-1-yl 1-O-pentyl decanedioate

C25H34O4 — CID 91718885

IUPAC10-O-naphthalen-1-yl 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H34O4/c1-2-3-12-20-28-24(26)18-8-6-4-5-7-9-19-25(27)29-23-17-13-15-21-14-10-11-16-22(21)23/h10-11,13-17H,2-9,12,18-20H2,1H3
InChIKeyIENBICCAKXPYIG-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.60
Rot. Bonds14

About 10-O-naphthalen-1-yl 1-O-pentyl decanedioate

10-O-naphthalen-1-yl 1-O-pentyl decanedioate (PubChem CID 91718885) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 10-O-naphthalen-1-yl 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-naphthalen-1-yl 1-O-pentyl decanedioate
PubChem CID91718885
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name10-O-naphthalen-1-yl 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H34O4/c1-2-3-12-20-28-24(26)18-8-6-4-5-7-9-19-25(27)29-23-17-13-15-21-14-10-11-16-22(21)23/h10-11,13-17H,2-9,12,18-20H2,1H3
InChIKeyIENBICCAKXPYIG-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
naphthalen-1-yl pentyl carbonate
CID 175011067
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985

Frequently Asked Questions

What is the IUPAC name of 10-O-naphthalen-1-yl 1-O-pentyl decanedioate?
The IUPAC name of 10-O-naphthalen-1-yl 1-O-pentyl decanedioate (CID 91718885) is 10-O-naphthalen-1-yl 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-naphthalen-1-yl 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-naphthalen-1-yl 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of 10-O-naphthalen-1-yl 1-O-pentyl decanedioate?
The InChIKey is IENBICCAKXPYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-2-3-12-20-28-24(26)18-8-6-4-5-7-9-19-25(27)29-23-17-13-15-21-14-10-11-16-22(21)23/h10-11,13-17H,2-9,12,18-20H2,1H3.
What are the key properties of 10-O-naphthalen-1-yl 1-O-pentyl decanedioate?
10-O-naphthalen-1-yl 1-O-pentyl decanedioate has a molecular weight of 398.54 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-naphthalen-1-yl 1-O-pentyl decanedioate is sourced from PubChem (CID 91718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).