1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate

C28H36O6 — CID 158120739

IUPAC1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H36O6/c1-22(2)28(31)33-21-13-20-32-26(29)18-8-6-4-3-5-7-9-19-27(30)34-25-17-12-15-23-14-10-11-16-24(23)25/h10-12,14-17H,1,3-9,13,18-21H2,2H3
InChIKeyBFSHQLOHRUJKOY-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.31
Rot. Bonds16

About 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate

1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate (PubChem CID 158120739) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate.

Molecular Properties

Compound Name1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
PubChem CID158120739
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCCCCCCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C28H36O6/c1-22(2)28(31)33-21-13-20-32-26(29)18-8-6-4-3-5-7-9-19-27(30)34-25-17-12-15-23-14-10-11-16-24(23)25/h10-12,14-17H,1,3-9,13,18-21H2,2H3
InChIKeyBFSHQLOHRUJKOY-UHFFFAOYSA-N
XLogP6.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate?
The IUPAC name of 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate (CID 158120739) is 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate.
What is the SMILES notation for 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate?
The canonical SMILES for 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate is C=C(C)C(=O)OCCCOC(=O)CCCCCCCCCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate?
The InChIKey is BFSHQLOHRUJKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-22(2)28(31)33-21-13-20-32-26(29)18-8-6-4-3-5-7-9-19-27(30)34-25-17-12-15-23-14-10-11-16-24(23)25/h10-12,14-17H,1,3-9,13,18-21H2,2H3.
What are the key properties of 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate?
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate has a molecular weight of 468.59 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate is sourced from PubChem (CID 158120739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).