undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

C27H45NO3 — CID 91741784

IUPACundecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C27H45NO3/c1-6-7-8-9-10-11-12-13-14-18-31-27(30)25-17-15-16-24(19-25)26(29)28(20-22(2)3)21-23(4)5/h15-17,19,22-23H,6-14,18,20-21H2,1-5H3
InChIKeyPCCHTTQOJLEPNS-UHFFFAOYSA-N
MW431.66 g/mol
LogP7.13
Rot. Bonds16

About undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate

undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (PubChem CID 91741784) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.

Molecular Properties

Compound Nameundecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
PubChem CID91741784
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Nameundecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C27H45NO3/c1-6-7-8-9-10-11-12-13-14-18-31-27(30)25-17-15-16-24(19-25)26(29)28(20-22(2)3)21-23(4)5/h15-17,19,22-23H,6-14,18,20-21H2,1-5H3
InChIKeyPCCHTTQOJLEPNS-UHFFFAOYSA-N
XLogP7.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741198
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The IUPAC name of undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate (CID 91741784) is undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate.
What is the SMILES notation for undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The canonical SMILES for undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is CCCCCCCCCCCOC(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
The InChIKey is PCCHTTQOJLEPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-6-7-8-9-10-11-12-13-14-18-31-27(30)25-17-15-16-24(19-25)26(29)28(20-22(2)3)21-23(4)5/h15-17,19,22-23H,6-14,18,20-21H2,1-5H3.
What are the key properties of undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate?
undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate has a molecular weight of 431.66 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate is sourced from PubChem (CID 91741784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).