butyl 2-nonoxybenzoate

C20H32O3 — CID 151830441

IUPACbutyl 2-nonoxybenzoate
SMILESCCCCCCCCCOc1ccccc1C(=O)OCCCC
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-10-13-17-22-19-15-12-11-14-18(19)20(21)23-16-6-4-2/h11-12,14-15H,3-10,13,16-17H2,1-2H3
InChIKeySENQPGNZYKTZGN-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.77
Rot. Bonds13

About butyl 2-nonoxybenzoate

butyl 2-nonoxybenzoate (PubChem CID 151830441) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is butyl 2-nonoxybenzoate.

Molecular Properties

Compound Namebutyl 2-nonoxybenzoate
PubChem CID151830441
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namebutyl 2-nonoxybenzoate
SMILESCCCCCCCCCOc1ccccc1C(=O)OCCCC
InChIInChI=1S/C20H32O3/c1-3-5-7-8-9-10-13-17-22-19-15-12-11-14-18(19)20(21)23-16-6-4-2/h11-12,14-15H,3-10,13,16-17H2,1-2H3
InChIKeySENQPGNZYKTZGN-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.77
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

hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
pentyl 2-propoxybenzoate
CID 70564677
decyl 2-aminooxybenzoate
CID 21423599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of butyl 2-nonoxybenzoate?
The IUPAC name of butyl 2-nonoxybenzoate (CID 151830441) is butyl 2-nonoxybenzoate.
What is the SMILES notation for butyl 2-nonoxybenzoate?
The canonical SMILES for butyl 2-nonoxybenzoate is CCCCCCCCCOc1ccccc1C(=O)OCCCC.
What is the InChIKey of butyl 2-nonoxybenzoate?
The InChIKey is SENQPGNZYKTZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-7-8-9-10-13-17-22-19-15-12-11-14-18(19)20(21)23-16-6-4-2/h11-12,14-15H,3-10,13,16-17H2,1-2H3.
What are the key properties of butyl 2-nonoxybenzoate?
butyl 2-nonoxybenzoate has a molecular weight of 320.47 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-nonoxybenzoate is sourced from PubChem (CID 151830441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).