ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate

C15H24O4 — CID 134891136

IUPACethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(COC(C)=O)CCCCC1
InChIInChI=1S/C15H24O4/c1-3-18-14(17)8-7-11-15(12-19-13(2)16)9-5-4-6-10-15/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyQTSZDJBNKLXQMA-BQYQJAHWSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds6

About ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate

ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate (PubChem CID 134891136) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate
PubChem CID134891136
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(COC(C)=O)CCCCC1
InChIInChI=1S/C15H24O4/c1-3-18-14(17)8-7-11-15(12-19-13(2)16)9-5-4-6-10-15/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyQTSZDJBNKLXQMA-BQYQJAHWSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
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)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate (CID 134891136) is ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate is CCOC(=O)/C=C/CC1(COC(C)=O)CCCCC1.
What is the InChIKey of ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate?
The InChIKey is QTSZDJBNKLXQMA-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-14(17)8-7-11-15(12-19-13(2)16)9-5-4-6-10-15/h7-8H,3-6,9-12H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate?
ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[1-(acetyloxymethyl)cyclohexyl]but-2-enoate is sourced from PubChem (CID 134891136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).