(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate

C25H32O2 — CID 162933872

IUPAC(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCC1=CCC(C)(C)C=CCC(COC(=O)C=Cc2ccc(C)cc2)=CCC1
InChIInChI=1S/C25H32O2/c1-20-7-5-8-23(9-6-17-25(3,4)18-16-20)19-27-24(26)15-14-22-12-10-21(2)11-13-22/h6,8,10-17H,5,7,9,18-19H2,1-4H3
InChIKeyZWLXFBYSDMETNJ-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.58
Rot. Bonds4

About (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate

(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate (PubChem CID 162933872) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate
PubChem CID162933872
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate
SMILESCC1=CCC(C)(C)C=CCC(COC(=O)C=Cc2ccc(C)cc2)=CCC1
InChIInChI=1S/C25H32O2/c1-20-7-5-8-23(9-6-17-25(3,4)18-16-20)19-27-24(26)15-14-22-12-10-21(2)11-13-22/h6,8,10-17H,5,7,9,18-19H2,1-4H3
InChIKeyZWLXFBYSDMETNJ-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.58
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 (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate (CID 162933872) is (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate is CC1=CCC(C)(C)C=CCC(COC(=O)C=Cc2ccc(C)cc2)=CCC1.
What is the InChIKey of (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is ZWLXFBYSDMETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-20-7-5-8-23(9-6-17-25(3,4)18-16-20)19-27-24(26)15-14-22-12-10-21(2)11-13-22/h6,8,10-17H,5,7,9,18-19H2,1-4H3.
What are the key properties of (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate?
(5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 364.53 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8,8-trimethylcycloundeca-1,5,9-trien-1-yl)methyl 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 162933872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).