(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate

C15H26O2 — CID 6437267

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3/b12-6+
InChIKeyHCXHHVYXOBMFPA-WUXMJOGZSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate (PubChem CID 6437267) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate
PubChem CID6437267
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3/b12-6+
InChIKeyHCXHHVYXOBMFPA-WUXMJOGZSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
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 (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate (CID 6437267) is (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate?
The InChIKey is HCXHHVYXOBMFPA-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6,10-11,13-14H,7-9H2,1-5H3/b12-6+.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6437267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).