methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

C16H26O2 — CID 85321333

IUPACmethyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCOC(=O)C=C(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h11H,6-10H2,1-5H3
InChIKeyYYOASTPQEZXFMR-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds4

About methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (PubChem CID 85321333) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
PubChem CID85321333
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCOC(=O)C=C(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h11H,6-10H2,1-5H3
InChIKeyYYOASTPQEZXFMR-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
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 methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The IUPAC name of methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (CID 85321333) is methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.
What is the SMILES notation for methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The canonical SMILES for methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is COC(=O)C=C(C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The InChIKey is YYOASTPQEZXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h11H,6-10H2,1-5H3.
What are the key properties of methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is sourced from PubChem (CID 85321333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).