3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate

C19H28O6 — CID 118099525

IUPAC3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
SMILESCCOC(C)Oc1ccc(C(=O)OCCCOC(=O)C(C)CC)cc1
InChIInChI=1S/C19H28O6/c1-5-14(3)18(20)23-12-7-13-24-19(21)16-8-10-17(11-9-16)25-15(4)22-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyGSURXHAQSFVDLT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.58
Rot. Bonds11

About 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate

3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate (PubChem CID 118099525) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate.

Molecular Properties

Compound Name3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
PubChem CID118099525
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
SMILESCCOC(C)Oc1ccc(C(=O)OCCCOC(=O)C(C)CC)cc1
InChIInChI=1S/C19H28O6/c1-5-14(3)18(20)23-12-7-13-24-19(21)16-8-10-17(11-9-16)25-15(4)22-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyGSURXHAQSFVDLT-UHFFFAOYSA-N
XLogP3.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-but-2-enoyloxypropyl 4-(1-ethoxyethoxy)benzoate
CID 141437228
2-[1-(4-ethylphenoxy)ethoxy]ethyl 4-methoxybenzoate
CID 140648608
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
2-[2-(2-methylbutanoyloxy)ethoxy]ethyl naphthalene-2-carboxylate
CID 23531659
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-methylpentyl 2-[4-(1-ethoxyethoxy)phenyl]acetate
CID 22895835
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate
CID 123920896
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
4-(1-ethoxyethoxy)aniline
CID 139920192

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate?
The IUPAC name of 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate (CID 118099525) is 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate.
What is the SMILES notation for 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate?
The canonical SMILES for 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate is CCOC(C)Oc1ccc(C(=O)OCCCOC(=O)C(C)CC)cc1.
What is the InChIKey of 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate?
The InChIKey is GSURXHAQSFVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-14(3)18(20)23-12-7-13-24-19(21)16-8-10-17(11-9-16)25-15(4)22-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate?
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate has a molecular weight of 352.43 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate is sourced from PubChem (CID 118099525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).