methyl 2-but-2-enoxy-4-octoxybenzoate

C20H30O4 — CID 57075963

IUPACmethyl 2-but-2-enoxy-4-octoxybenzoate
SMILESCC=CCOc1cc(OCCCCCCCC)ccc1C(=O)OC
InChIInChI=1S/C20H30O4/c1-4-6-8-9-10-11-15-23-17-12-13-18(20(21)22-3)19(16-17)24-14-7-5-2/h5,7,12-13,16H,4,6,8-11,14-15H2,1-3H3
InChIKeyAAADIBAYAIQXOW-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.17
Rot. Bonds12

About methyl 2-but-2-enoxy-4-octoxybenzoate

methyl 2-but-2-enoxy-4-octoxybenzoate (PubChem CID 57075963) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 2-but-2-enoxy-4-octoxybenzoate.

Molecular Properties

Compound Namemethyl 2-but-2-enoxy-4-octoxybenzoate
PubChem CID57075963
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl 2-but-2-enoxy-4-octoxybenzoate
SMILESCC=CCOc1cc(OCCCCCCCC)ccc1C(=O)OC
InChIInChI=1S/C20H30O4/c1-4-6-8-9-10-11-15-23-17-12-13-18(20(21)22-3)19(16-17)24-14-7-5-2/h5,7,12-13,16H,4,6,8-11,14-15H2,1-3H3
InChIKeyAAADIBAYAIQXOW-UHFFFAOYSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 3-octoxybenzoate
CID 72706029
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-2-enoxy-4-octoxybenzoate?
The IUPAC name of methyl 2-but-2-enoxy-4-octoxybenzoate (CID 57075963) is methyl 2-but-2-enoxy-4-octoxybenzoate.
What is the SMILES notation for methyl 2-but-2-enoxy-4-octoxybenzoate?
The canonical SMILES for methyl 2-but-2-enoxy-4-octoxybenzoate is CC=CCOc1cc(OCCCCCCCC)ccc1C(=O)OC.
What is the InChIKey of methyl 2-but-2-enoxy-4-octoxybenzoate?
The InChIKey is AAADIBAYAIQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-8-9-10-11-15-23-17-12-13-18(20(21)22-3)19(16-17)24-14-7-5-2/h5,7,12-13,16H,4,6,8-11,14-15H2,1-3H3.
What are the key properties of methyl 2-but-2-enoxy-4-octoxybenzoate?
methyl 2-but-2-enoxy-4-octoxybenzoate has a molecular weight of 334.46 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-2-enoxy-4-octoxybenzoate is sourced from PubChem (CID 57075963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).