(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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Related Compounds

CID 111032
CID 111032
CID 98056
CID 98056
CID 170769
CID 170769
CID 106816
CID 106816
CID 69665457
CID 69665457
CID 69665460
CID 69665460
CID 69665462
CID 69665462
CID 69665559
CID 69665559
CID 69665562
CID 69665562
CID 118894903
CID 118894903
CID 688265
CID 688265
CID 688266
CID 688266

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).