ethyl 2,4-dibutoxy-6-pentylbenzoate

C22H36O4 — CID 164835885

IUPACethyl 2,4-dibutoxy-6-pentylbenzoate
SMILESCCCCCc1cc(OCCCC)cc(OCCCC)c1C(=O)OCC
InChIInChI=1S/C22H36O4/c1-5-9-12-13-18-16-19(25-14-10-6-2)17-20(26-15-11-7-3)21(18)22(23)24-8-4/h16-17H,5-15H2,1-4H3
InChIKeyAQCANIZLUWMVIQ-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.95
Rot. Bonds14

About ethyl 2,4-dibutoxy-6-pentylbenzoate

ethyl 2,4-dibutoxy-6-pentylbenzoate (PubChem CID 164835885) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is ethyl 2,4-dibutoxy-6-pentylbenzoate.

Molecular Properties

Compound Nameethyl 2,4-dibutoxy-6-pentylbenzoate
PubChem CID164835885
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Nameethyl 2,4-dibutoxy-6-pentylbenzoate
SMILESCCCCCc1cc(OCCCC)cc(OCCCC)c1C(=O)OCC
InChIInChI=1S/C22H36O4/c1-5-9-12-13-18-16-19(25-14-10-6-2)17-20(26-15-11-7-3)21(18)22(23)24-8-4/h16-17H,5-15H2,1-4H3
InChIKeyAQCANIZLUWMVIQ-UHFFFAOYSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
methyl 2-methyl-4-pentoxy-6-propylbenzoate
CID 143015435
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460
2,4,6-tributoxyaniline
CID 130240432
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibutoxy-6-pentylbenzoate?
The IUPAC name of ethyl 2,4-dibutoxy-6-pentylbenzoate (CID 164835885) is ethyl 2,4-dibutoxy-6-pentylbenzoate.
What is the SMILES notation for ethyl 2,4-dibutoxy-6-pentylbenzoate?
The canonical SMILES for ethyl 2,4-dibutoxy-6-pentylbenzoate is CCCCCc1cc(OCCCC)cc(OCCCC)c1C(=O)OCC.
What is the InChIKey of ethyl 2,4-dibutoxy-6-pentylbenzoate?
The InChIKey is AQCANIZLUWMVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-5-9-12-13-18-16-19(25-14-10-6-2)17-20(26-15-11-7-3)21(18)22(23)24-8-4/h16-17H,5-15H2,1-4H3.
What are the key properties of ethyl 2,4-dibutoxy-6-pentylbenzoate?
ethyl 2,4-dibutoxy-6-pentylbenzoate has a molecular weight of 364.53 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibutoxy-6-pentylbenzoate is sourced from PubChem (CID 164835885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).