4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate

C21H30O4 — CID 91740373

IUPAC4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OC2CCC2)cc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-9-11-19/h12-15,19H,2-11,16H2,1H3
InChIKeyLMNLEFRJVNICKE-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.30
Rot. Bonds11

About 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate

4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate (PubChem CID 91740373) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
PubChem CID91740373
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OC2CCC2)cc1
InChIInChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-9-11-19/h12-15,19H,2-11,16H2,1H3
InChIKeyLMNLEFRJVNICKE-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
hexadecyl 4-formylbenzoate
CID 13404983
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
hexadecyl 4-iodobenzoate
CID 68623259

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate (CID 91740373) is 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OC2CCC2)cc1.
What is the InChIKey of 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate?
The InChIKey is LMNLEFRJVNICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-9-11-19/h12-15,19H,2-11,16H2,1H3.
What are the key properties of 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate?
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate has a molecular weight of 346.47 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91740373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).