ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate

C15H24O2 — CID 102513840

IUPACethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H24O2/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3/b11-8+
InChIKeyFZFGENLGIWJQJA-DHZHZOJOSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds3

About ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate

ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate (PubChem CID 102513840) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
PubChem CID102513840
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H24O2/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3/b11-8+
InChIKeyFZFGENLGIWJQJA-DHZHZOJOSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate (CID 102513840) is ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
The InChIKey is FZFGENLGIWJQJA-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)15(2,3)4/h6,8,11,13H,5,7,9-10H2,1-4H3/b11-8+.
What are the key properties of ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate?
ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate has a molecular weight of 236.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 102513840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).