1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate

C14H26O4 — CID 91691935

IUPAC1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-6-14(7-2,12(15)17-8-3)13(16)18-10-9-11(4)5/h11H,6-10H2,1-5H3
InChIKeyQCIDMQCYLCBJDH-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds8

About 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate

1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate (PubChem CID 91691935) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
PubChem CID91691935
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O4/c1-6-14(7-2,12(15)17-8-3)13(16)18-10-9-11(4)5/h11H,6-10H2,1-5H3
InChIKeyQCIDMQCYLCBJDH-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
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 ethylmalonate
CID 8610
Diethyl diethylmalonate
CID 66165
Diethyl dipropylmalonate
CID 80168
Diethyl isobutylmalonate
CID 25047
Dimethyl diethylmalonate
CID 117935
Diethyl isopropylmalonate
CID 12966
Diethyl sec-butylethylmalonate
CID 78939
Diethyl (1-methylpropyl)malonate
CID 78940
Ethyl 2-acetylacetoacetate
CID 79063
Diethyl propylmalonate
CID 16552
Ethyl 2,2-diethylacetoacetate
CID 538781
Ethyl hydrogen diethylmalonate
CID 13529198

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate (CID 91691935) is 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
The InChIKey is QCIDMQCYLCBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-14(7-2,12(15)17-8-3)13(16)18-10-9-11(4)5/h11H,6-10H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate?
1-O-ethyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 8 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-(3-methylbutyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91691935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).