ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate

C14H24O4 — CID 106469799

IUPACethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCC(C)C)COCCC1=O
InChIInChI=1S/C14H24O4/c1-4-18-13(16)14(8-5-6-11(2)3)10-17-9-7-12(14)15/h11H,4-10H2,1-3H3
InChIKeyBFVZJJGJMVOSDO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.35
Rot. Bonds6

About ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate

ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate (PubChem CID 106469799) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
PubChem CID106469799
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCC(C)C)COCCC1=O
InChIInChI=1S/C14H24O4/c1-4-18-13(16)14(8-5-6-11(2)3)10-17-9-7-12(14)15/h11H,4-10H2,1-3H3
InChIKeyBFVZJJGJMVOSDO-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
CID 106469721
ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
CID 106469759
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
CID 106469773
ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
CID 106469748
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469828
ethyl 3-[(2-methylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469647
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
CID 106469794
3-decyl-4-oxooxane-3-carboxylic acid
CID 106470117
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469689
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
CID 106470105

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate (CID 106469799) is ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCCC(C)C)COCCC1=O.
What is the InChIKey of ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate?
The InChIKey is BFVZJJGJMVOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-18-13(16)14(8-5-6-11(2)3)10-17-9-7-12(14)15/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate?
ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).