tetrapropyl naphthalene-1,4,5,8-tetracarboxylate

C26H32O8 — CID 21270260

IUPACtetrapropyl naphthalene-1,4,5,8-tetracarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCC)c2c(C(=O)OCCC)ccc(C(=O)OCCC)c12
InChIInChI=1S/C26H32O8/c1-5-13-31-23(27)17-9-10-19(25(29)33-15-7-3)22-20(26(30)34-16-8-4)12-11-18(21(17)22)24(28)32-14-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyQVILPPGNPYJNQU-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.11
Rot. Bonds12

About tetrapropyl naphthalene-1,4,5,8-tetracarboxylate

tetrapropyl naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 21270260) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is tetrapropyl naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetrapropyl naphthalene-1,4,5,8-tetracarboxylate
PubChem CID21270260
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Nametetrapropyl naphthalene-1,4,5,8-tetracarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCCC)c2c(C(=O)OCCC)ccc(C(=O)OCCC)c12
InChIInChI=1S/C26H32O8/c1-5-13-31-23(27)17-9-10-19(25(29)33-15-7-3)22-20(26(30)34-16-8-4)12-11-18(21(17)22)24(28)32-14-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyQVILPPGNPYJNQU-UHFFFAOYSA-N
XLogP5.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2-methylbenzoate
CID 23432654
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
propyl 2-methoxy-6-(methylamino)pyridine-3-carboxylate
CID 139807107
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
propyl 2-bromo-4-chlorobenzoate
CID 103766992
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 2,5-diethylbenzoate
CID 22448167
dipropyl tetracene-2,3-dicarboxylate
CID 132917219

Frequently Asked Questions

What is the IUPAC name of tetrapropyl naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetrapropyl naphthalene-1,4,5,8-tetracarboxylate (CID 21270260) is tetrapropyl naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetrapropyl naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetrapropyl naphthalene-1,4,5,8-tetracarboxylate is CCCOC(=O)c1ccc(C(=O)OCCC)c2c(C(=O)OCCC)ccc(C(=O)OCCC)c12.
What is the InChIKey of tetrapropyl naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is QVILPPGNPYJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8/c1-5-13-31-23(27)17-9-10-19(25(29)33-15-7-3)22-20(26(30)34-16-8-4)12-11-18(21(17)22)24(28)32-14-6-2/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of tetrapropyl naphthalene-1,4,5,8-tetracarboxylate?
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 472.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapropyl naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 21270260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).