ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate

C13H22O4 — CID 5468051

IUPACethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)CCOC(C)=O
InChIInChI=1S/C13H22O4/c1-5-16-12(15)7-6-8-13(3,4)9-10-17-11(2)14/h6-7H,5,8-10H2,1-4H3/b7-6+
InChIKeyRMNXNRFUMFJXDX-VOTSOKGWSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds7

About ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate

ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate (PubChem CID 5468051) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate
PubChem CID5468051
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)CCOC(C)=O
InChIInChI=1S/C13H22O4/c1-5-16-12(15)7-6-8-13(3,4)9-10-17-11(2)14/h6-7H,5,8-10H2,1-4H3/b7-6+
InChIKeyRMNXNRFUMFJXDX-VOTSOKGWSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate?
The IUPAC name of ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate (CID 5468051) is ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate?
The canonical SMILES for ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate is CCOC(=O)/C=C/CC(C)(C)CCOC(C)=O.
What is the InChIKey of ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate?
The InChIKey is RMNXNRFUMFJXDX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-12(15)7-6-8-13(3,4)9-10-17-11(2)14/h6-7H,5,8-10H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate?
ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-acetyloxy-5,5-dimethylhept-2-enoate is sourced from PubChem (CID 5468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).