ethyl 2,2-diethoxy-3-methylheptanoate

C14H28O4 — CID 141386149

IUPACethyl 2,2-diethoxy-3-methylheptanoate
SMILESCCCCC(C)C(OCC)(OCC)C(=O)OCC
InChIInChI=1S/C14H28O4/c1-6-10-11-12(5)14(17-8-3,18-9-4)13(15)16-7-2/h12H,6-11H2,1-5H3
InChIKeyIPUWCKIMGPTFFM-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.15
Rot. Bonds10

About ethyl 2,2-diethoxy-3-methylheptanoate

ethyl 2,2-diethoxy-3-methylheptanoate (PubChem CID 141386149) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethyl 2,2-diethoxy-3-methylheptanoate.

Molecular Properties

Compound Nameethyl 2,2-diethoxy-3-methylheptanoate
PubChem CID141386149
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethyl 2,2-diethoxy-3-methylheptanoate
SMILESCCCCC(C)C(OCC)(OCC)C(=O)OCC
InChIInChI=1S/C14H28O4/c1-6-10-11-12(5)14(17-8-3,18-9-4)13(15)16-7-2/h12H,6-11H2,1-5H3
InChIKeyIPUWCKIMGPTFFM-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethoxy-3-methylheptanoate?
The IUPAC name of ethyl 2,2-diethoxy-3-methylheptanoate (CID 141386149) is ethyl 2,2-diethoxy-3-methylheptanoate.
What is the SMILES notation for ethyl 2,2-diethoxy-3-methylheptanoate?
The canonical SMILES for ethyl 2,2-diethoxy-3-methylheptanoate is CCCCC(C)C(OCC)(OCC)C(=O)OCC.
What is the InChIKey of ethyl 2,2-diethoxy-3-methylheptanoate?
The InChIKey is IPUWCKIMGPTFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-6-10-11-12(5)14(17-8-3,18-9-4)13(15)16-7-2/h12H,6-11H2,1-5H3.
What are the key properties of ethyl 2,2-diethoxy-3-methylheptanoate?
ethyl 2,2-diethoxy-3-methylheptanoate has a molecular weight of 260.37 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethoxy-3-methylheptanoate is sourced from PubChem (CID 141386149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).