[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate

C15H26O3 — CID 18945547

IUPAC[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(O)CCC1CCC(C)C
InChIInChI=1S/C15H26O3/c1-10(2)5-6-12-7-8-13(16)9-14(12)18-15(17)11(3)4/h10,12-14,16H,3,5-9H2,1-2,4H3
InChIKeyPISMUIKNTLPALX-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.07
Rot. Bonds5

About [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate

[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 18945547) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID18945547
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(O)CCC1CCC(C)C
InChIInChI=1S/C15H26O3/c1-10(2)5-6-12-7-8-13(16)9-14(12)18-15(17)11(3)4/h10,12-14,16H,3,5-9H2,1-2,4H3
InChIKeyPISMUIKNTLPALX-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.07
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 [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate (CID 18945547) is [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(O)CCC1CCC(C)C.
What is the InChIKey of [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is PISMUIKNTLPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)5-6-12-7-8-13(16)9-14(12)18-15(17)11(3)4/h10,12-14,16H,3,5-9H2,1-2,4H3.
What are the key properties of [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate?
[5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18945547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).