(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate

C14H24O2 — CID 57174016

IUPAC(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-6-11(3)13(15)16-12-7-10(2)8-14(4,5)9-12/h10,12H,3,6-9H2,1-2,4-5H3
InChIKeyVXFXOAHISPCMCM-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate

(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate (PubChem CID 57174016) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate
PubChem CID57174016
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H24O2/c1-6-11(3)13(15)16-12-7-10(2)8-14(4,5)9-12/h10,12H,3,6-9H2,1-2,4-5H3
InChIKeyVXFXOAHISPCMCM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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 (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate (CID 57174016) is (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate is C=C(CC)C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate?
The InChIKey is VXFXOAHISPCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-11(3)13(15)16-12-7-10(2)8-14(4,5)9-12/h10,12H,3,6-9H2,1-2,4-5H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate?
(3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-methylidenebutanoate is sourced from PubChem (CID 57174016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).