[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate

C14H24O3 — CID 174537266

IUPAC[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@H](O)C1
InChIInChI=1S/C14H24O3/c1-9(2)11-6-7-14(5,8-12(11)15)17-13(16)10(3)4/h9,11-12,15H,3,6-8H2,1-2,4-5H3/t11-,12+,14+/m0/s1
InChIKeyZKWNWCNBNOSYQI-OUCADQQQSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds3

About [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate

[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate (PubChem CID 174537266) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
PubChem CID174537266
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@H](O)C1
InChIInChI=1S/C14H24O3/c1-9(2)11-6-7-14(5,8-12(11)15)17-13(16)10(3)4/h9,11-12,15H,3,6-8H2,1-2,4-5H3/t11-,12+,14+/m0/s1
InChIKeyZKWNWCNBNOSYQI-OUCADQQQSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate (CID 174537266) is [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@H](O)C1.
What is the InChIKey of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate?
The InChIKey is ZKWNWCNBNOSYQI-OUCADQQQSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)11-6-7-14(5,8-12(11)15)17-13(16)10(3)4/h9,11-12,15H,3,6-8H2,1-2,4-5H3/t11-,12+,14+/m0/s1.
What are the key properties of [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate?
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 174537266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).