decyl 4-bromo-2-methylbenzoate

C18H27BrO2 — CID 150872664

IUPACdecyl 4-bromo-2-methylbenzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C18H27BrO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)17-12-11-16(19)14-15(17)2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyKUJCXTPCKHBOFC-UHFFFAOYSA-N
MW355.32 g/mol
LogP6.06
Rot. Bonds10

About decyl 4-bromo-2-methylbenzoate

decyl 4-bromo-2-methylbenzoate (PubChem CID 150872664) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is decyl 4-bromo-2-methylbenzoate.

Molecular Properties

Compound Namedecyl 4-bromo-2-methylbenzoate
PubChem CID150872664
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Namedecyl 4-bromo-2-methylbenzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C18H27BrO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)17-12-11-16(19)14-15(17)2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyKUJCXTPCKHBOFC-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 4-bromobenzoate
CID 543643
tridecyl 2-methylbenzoate
CID 530568
azane;4-O-[3-(4-hexoxycarbonyl-3-methylbenzoyl)oxycarbonylbenzoyl] 1-O-hexyl 2-methylbenzene-1,4-dicarboxylate
CID 173453918
butyl 4-bromo-2-iodobenzoate
CID 177237835
butyl 4-amino-2-methylbenzoate
CID 45089758
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of decyl 4-bromo-2-methylbenzoate?
The IUPAC name of decyl 4-bromo-2-methylbenzoate (CID 150872664) is decyl 4-bromo-2-methylbenzoate.
What is the SMILES notation for decyl 4-bromo-2-methylbenzoate?
The canonical SMILES for decyl 4-bromo-2-methylbenzoate is CCCCCCCCCCOC(=O)c1ccc(Br)cc1C.
What is the InChIKey of decyl 4-bromo-2-methylbenzoate?
The InChIKey is KUJCXTPCKHBOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-3-4-5-6-7-8-9-10-13-21-18(20)17-12-11-16(19)14-15(17)2/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of decyl 4-bromo-2-methylbenzoate?
decyl 4-bromo-2-methylbenzoate has a molecular weight of 355.32 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-bromo-2-methylbenzoate is sourced from PubChem (CID 150872664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).