methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate

C17H29O2+ — CID 134855132

IUPACmethyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1[C+](C)CCC(C)C1(C)C
InChIInChI=1S/C17H29O2/c1-12(11-16(18)19-6)7-10-15-13(2)8-9-14(3)17(15,4)5/h11,14-15H,7-10H2,1-6H3/q+1/b12-11+
InChIKeyZWURVTLCCQMCGH-VAWYXSNFSA-N
MW265.42 g/mol
LogP4.55
Rot. Bonds4

About methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate

methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate (PubChem CID 134855132) has the molecular formula C17H29O2+ and a molecular weight of 265.42 g/mol. Its IUPAC name is methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate
PubChem CID134855132
Molecular FormulaC17H29O2+
Molecular Weight265.42 g/mol
Exact Mass265.22
IUPAC Namemethyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1[C+](C)CCC(C)C1(C)C
InChIInChI=1S/C17H29O2/c1-12(11-16(18)19-6)7-10-15-13(2)8-9-14(3)17(15,4)5/h11,14-15H,7-10H2,1-6H3/q+1/b12-11+
InChIKeyZWURVTLCCQMCGH-VAWYXSNFSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate?
The IUPAC name of methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate (CID 134855132) is methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate is COC(=O)/C=C(\C)CCC1[C+](C)CCC(C)C1(C)C.
What is the InChIKey of methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate?
The InChIKey is ZWURVTLCCQMCGH-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H29O2/c1-12(11-16(18)19-6)7-10-15-13(2)8-9-14(3)17(15,4)5/h11,14-15H,7-10H2,1-6H3/q+1/b12-11+.
What are the key properties of methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate?
methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate has a molecular weight of 265.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-5-(2,2,3,6-tetramethylcyclohexyl)pent-2-enoate is sourced from PubChem (CID 134855132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).