methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate

C13H22O3 — CID 66856064

IUPACmethyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)CC(C)CCC1(C)C
InChIInChI=1S/C13H22O3/c1-10-5-7-12(2,3)13(15,9-10)8-6-11(14)16-4/h6,8,10,15H,5,7,9H2,1-4H3
InChIKeyHUYKHZGAGGDTND-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds2

About methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate

methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate (PubChem CID 66856064) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate
PubChem CID66856064
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)CC(C)CCC1(C)C
InChIInChI=1S/C13H22O3/c1-10-5-7-12(2,3)13(15,9-10)8-6-11(14)16-4/h6,8,10,15H,5,7,9H2,1-4H3
InChIKeyHUYKHZGAGGDTND-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate?
The IUPAC name of methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate (CID 66856064) is methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate?
The canonical SMILES for methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate is COC(=O)C=CC1(O)CC(C)CCC1(C)C.
What is the InChIKey of methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate?
The InChIKey is HUYKHZGAGGDTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-5-7-12(2,3)13(15,9-10)8-6-11(14)16-4/h6,8,10,15H,5,7,9H2,1-4H3.
What are the key properties of methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate?
methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-2,2,5-trimethylcyclohexyl)prop-2-enoate is sourced from PubChem (CID 66856064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).