ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate

C14H22O4 — CID 135050039

IUPACethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(COC(C)=O)CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(16)7-10-14(11-18-12(2)15)8-5-4-6-9-14/h7,10H,3-6,8-9,11H2,1-2H3/b10-7+
InChIKeyMHKKFUUGGPNSMW-JXMROGBWSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds5

About ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate

ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate (PubChem CID 135050039) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate
PubChem CID135050039
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1(COC(C)=O)CCCCC1
InChIInChI=1S/C14H22O4/c1-3-17-13(16)7-10-14(11-18-12(2)15)8-5-4-6-9-14/h7,10H,3-6,8-9,11H2,1-2H3/b10-7+
InChIKeyMHKKFUUGGPNSMW-JXMROGBWSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
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)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate (CID 135050039) is ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate is CCOC(=O)/C=C/C1(COC(C)=O)CCCCC1.
What is the InChIKey of ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate?
The InChIKey is MHKKFUUGGPNSMW-JXMROGBWSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-17-13(16)7-10-14(11-18-12(2)15)8-5-4-6-9-14/h7,10H,3-6,8-9,11H2,1-2H3/b10-7+.
What are the key properties of ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate?
ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(acetyloxymethyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 135050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).