2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate

C16H28O2 — CID 89042556

IUPAC2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC(C)(C)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C16H28O2/c1-11(2)13(4)15(17)18-16(5,6)14-9-7-12(3)8-10-14/h11-12,14H,4,7-10H2,1-3,5-6H3
InChIKeyAEYREHGPWZINCK-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.35
Rot. Bonds4

About 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate

2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate (PubChem CID 89042556) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate
PubChem CID89042556
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC(C)(C)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C16H28O2/c1-11(2)13(4)15(17)18-16(5,6)14-9-7-12(3)8-10-14/h11-12,14H,4,7-10H2,1-3,5-6H3
InChIKeyAEYREHGPWZINCK-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.35
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 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate?
The IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate (CID 89042556) is 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OC(C)(C)C1CCC(C)CC1)C(C)C.
What is the InChIKey of 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate?
The InChIKey is AEYREHGPWZINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)13(4)15(17)18-16(5,6)14-9-7-12(3)8-10-14/h11-12,14H,4,7-10H2,1-3,5-6H3.
What are the key properties of 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate?
2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)propan-2-yl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 89042556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).