1-acetyloxyethyl heptanoate

C11H20O4 — CID 53422207

IUPAC1-acetyloxyethyl heptanoate
SMILESCCCCCCC(=O)OC(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-8-11(13)15-10(3)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyZWYKFFGTLOSGRP-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.41
Rot. Bonds7

About 1-acetyloxyethyl heptanoate

1-acetyloxyethyl heptanoate (PubChem CID 53422207) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-acetyloxyethyl heptanoate.

Molecular Properties

Compound Name1-acetyloxyethyl heptanoate
PubChem CID53422207
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-acetyloxyethyl heptanoate
SMILESCCCCCCC(=O)OC(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-8-11(13)15-10(3)14-9(2)12/h10H,4-8H2,1-3H3
InChIKeyZWYKFFGTLOSGRP-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl heptanoate?
The IUPAC name of 1-acetyloxyethyl heptanoate (CID 53422207) is 1-acetyloxyethyl heptanoate.
What is the SMILES notation for 1-acetyloxyethyl heptanoate?
The canonical SMILES for 1-acetyloxyethyl heptanoate is CCCCCCC(=O)OC(C)OC(C)=O.
What is the InChIKey of 1-acetyloxyethyl heptanoate?
The InChIKey is ZWYKFFGTLOSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-8-11(13)15-10(3)14-9(2)12/h10H,4-8H2,1-3H3.
What are the key properties of 1-acetyloxyethyl heptanoate?
1-acetyloxyethyl heptanoate has a molecular weight of 216.28 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl heptanoate is sourced from PubChem (CID 53422207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).