methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate

C14H24O2 — CID 104575626

IUPACmethyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyOXDNXRJPXXFONE-JXMROGBWSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds2

About methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate

methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate (PubChem CID 104575626) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
PubChem CID104575626
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyOXDNXRJPXXFONE-JXMROGBWSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
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 methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate (CID 104575626) is methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate is COC(=O)/C=C/C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate?
The InChIKey is OXDNXRJPXXFONE-JXMROGBWSA-N. The full InChI is InChI=1S/C14H24O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h7,10-12H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate?
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate is sourced from PubChem (CID 104575626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).