1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate

C14H26O4 — CID 166951365

IUPAC1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
SMILESCCCOC(=O)C(CCC)(CCC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-11H2,1-4H3
InChIKeyKBUANSAGEIMMTJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds9

About 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate

1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate (PubChem CID 166951365) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
PubChem CID166951365
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
SMILESCCCOC(=O)C(CCC)(CCC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-11H2,1-4H3
InChIKeyKBUANSAGEIMMTJ-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
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

diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
diethyl 2-(2-butoxyethyl)-2-propylpropanedioate
CID 103972819
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
azane;propyl 2,2-dipropylpentanoate
CID 87112478
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
propyl 2,2-diethyl-3-oxobutanoate
CID 20810011
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
CID 174921686
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate (CID 166951365) is 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate is CCCOC(=O)C(CCC)(CCC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate?
The InChIKey is KBUANSAGEIMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-11H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate?
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate is sourced from PubChem (CID 166951365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).