(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

C15H22O2 — CID 91698130

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)/C(C)=C/C)C1
InChIInChI=1S/C15H22O2/c1-6-11(4)15(16)17-14-9-13(10(2)3)8-7-12(14)5/h6-7,13-14H,2,8-9H2,1,3-5H3/b11-6+
InChIKeyXFUARDLOAHGCSA-IZZDOVSWSA-N
MW234.34 g/mol
LogP3.80
Rot. Bonds3

About (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (PubChem CID 91698130) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
PubChem CID91698130
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate
SMILESC=C(C)C1CC=C(C)C(OC(=O)/C(C)=C/C)C1
InChIInChI=1S/C15H22O2/c1-6-11(4)15(16)17-14-9-13(10(2)3)8-7-12(14)5/h6-7,13-14H,2,8-9H2,1,3-5H3/b11-6+
InChIKeyXFUARDLOAHGCSA-IZZDOVSWSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate (CID 91698130) is (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is C=C(C)C1CC=C(C)C(OC(=O)/C(C)=C/C)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
The InChIKey is XFUARDLOAHGCSA-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-11(4)15(16)17-14-9-13(10(2)3)8-7-12(14)5/h6-7,13-14H,2,8-9H2,1,3-5H3/b11-6+.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate?
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).