hexyl 2-butoxybenzoate

C17H26O3 — CID 70562326

IUPAChexyl 2-butoxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1OCCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-10-14-20-17(18)15-11-8-9-12-16(15)19-13-6-4-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyBIDCRXYKFPOHCP-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.60
Rot. Bonds10

About hexyl 2-butoxybenzoate

hexyl 2-butoxybenzoate (PubChem CID 70562326) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is hexyl 2-butoxybenzoate.

Molecular Properties

Compound Namehexyl 2-butoxybenzoate
PubChem CID70562326
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namehexyl 2-butoxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1OCCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-10-14-20-17(18)15-11-8-9-12-16(15)19-13-6-4-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyBIDCRXYKFPOHCP-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.60
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

butyl 2-octoxybenzoate
CID 50943104
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 hexyl 2-butoxybenzoate?
The IUPAC name of hexyl 2-butoxybenzoate (CID 70562326) is hexyl 2-butoxybenzoate.
What is the SMILES notation for hexyl 2-butoxybenzoate?
The canonical SMILES for hexyl 2-butoxybenzoate is CCCCCCOC(=O)c1ccccc1OCCCC.
What is the InChIKey of hexyl 2-butoxybenzoate?
The InChIKey is BIDCRXYKFPOHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-10-14-20-17(18)15-11-8-9-12-16(15)19-13-6-4-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3.
What are the key properties of hexyl 2-butoxybenzoate?
hexyl 2-butoxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-butoxybenzoate is sourced from PubChem (CID 70562326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).