methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate

C17H30O3 — CID 89390311

IUPACmethyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate
SMILESC=C(C)C1CC(CCC(=O)OC)CC(C(C)(C)C)C1O
InChIInChI=1S/C17H30O3/c1-11(2)13-9-12(7-8-15(18)20-6)10-14(16(13)19)17(3,4)5/h12-14,16,19H,1,7-10H2,2-6H3
InChIKeyBTERYSZQRZYVCE-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.57
Rot. Bonds4

About methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate

methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate (PubChem CID 89390311) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate
PubChem CID89390311
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate
SMILESC=C(C)C1CC(CCC(=O)OC)CC(C(C)(C)C)C1O
InChIInChI=1S/C17H30O3/c1-11(2)13-9-12(7-8-15(18)20-6)10-14(16(13)19)17(3,4)5/h12-14,16,19H,1,7-10H2,2-6H3
InChIKeyBTERYSZQRZYVCE-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.57
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 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate?
The IUPAC name of methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate (CID 89390311) is methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate?
The canonical SMILES for methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate is C=C(C)C1CC(CCC(=O)OC)CC(C(C)(C)C)C1O.
What is the InChIKey of methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate?
The InChIKey is BTERYSZQRZYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)13-9-12(7-8-15(18)20-6)10-14(16(13)19)17(3,4)5/h12-14,16,19H,1,7-10H2,2-6H3.
What are the key properties of methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate?
methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate has a molecular weight of 282.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylcyclohexyl)propanoate is sourced from PubChem (CID 89390311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).