methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate

C14H24O3 — CID 66037637

IUPACmethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate
SMILESCOC(=O)C(C)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)12-7-6-10(3)8-14(12,16)11(4)13(15)17-5/h10-11,16H,6-8H2,1-5H3
InChIKeyWNWOOGDHBUZBLR-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds2

About methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate

methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate (PubChem CID 66037637) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate
PubChem CID66037637
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate
SMILESCOC(=O)C(C)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)12-7-6-10(3)8-14(12,16)11(4)13(15)17-5/h10-11,16H,6-8H2,1-5H3
InChIKeyWNWOOGDHBUZBLR-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate?
The IUPAC name of methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate (CID 66037637) is methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate?
The canonical SMILES for methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate is COC(=O)C(C)C1(O)CC(C)CCC1=C(C)C.
What is the InChIKey of methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate?
The InChIKey is WNWOOGDHBUZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)12-7-6-10(3)8-14(12,16)11(4)13(15)17-5/h10-11,16H,6-8H2,1-5H3.
What are the key properties of methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate?
methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate has a molecular weight of 240.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)propanoate is sourced from PubChem (CID 66037637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).