butyl 2-octoxybenzoate

C19H30O3 — CID 50943104

IUPACbutyl 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)OCCCC
InChIInChI=1S/C19H30O3/c1-3-5-7-8-9-12-16-21-18-14-11-10-13-17(18)19(20)22-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3
InChIKeyFCLCYHKJLDUTJW-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.38
Rot. Bonds12

About butyl 2-octoxybenzoate

butyl 2-octoxybenzoate (PubChem CID 50943104) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is butyl 2-octoxybenzoate.

Molecular Properties

Compound Namebutyl 2-octoxybenzoate
PubChem CID50943104
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namebutyl 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)OCCCC
InChIInChI=1S/C19H30O3/c1-3-5-7-8-9-12-16-21-18-14-11-10-13-17(18)19(20)22-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3
InChIKeyFCLCYHKJLDUTJW-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.38
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-nonoxybenzoate
CID 151830441
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-octoxybenzoate?
The IUPAC name of butyl 2-octoxybenzoate (CID 50943104) is butyl 2-octoxybenzoate.
What is the SMILES notation for butyl 2-octoxybenzoate?
The canonical SMILES for butyl 2-octoxybenzoate is CCCCCCCCOc1ccccc1C(=O)OCCCC.
What is the InChIKey of butyl 2-octoxybenzoate?
The InChIKey is FCLCYHKJLDUTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-7-8-9-12-16-21-18-14-11-10-13-17(18)19(20)22-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3.
What are the key properties of butyl 2-octoxybenzoate?
butyl 2-octoxybenzoate has a molecular weight of 306.45 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-octoxybenzoate is sourced from PubChem (CID 50943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).