ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

C14H22O3 — CID 11424933

IUPACethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OCC)C1
InChIInChI=1S/C14H22O3/c1-5-17-13(15)9-14(16)8-12(10(2)3)7-6-11(14)4/h6,12,16H,2,5,7-9H2,1,3-4H3/t12-,14+/m1/s1
InChIKeyKIGWVYVGVLTGCR-OCCSQVGLSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 11424933) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID11424933
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OCC)C1
InChIInChI=1S/C14H22O3/c1-5-17-13(15)9-14(16)8-12(10(2)3)7-6-11(14)4/h6,12,16H,2,5,7-9H2,1,3-4H3/t12-,14+/m1/s1
InChIKeyKIGWVYVGVLTGCR-OCCSQVGLSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
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 ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (CID 11424933) is ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is C=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is KIGWVYVGVLTGCR-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-17-13(15)9-14(16)8-12(10(2)3)7-6-11(14)4/h6,12,16H,2,5,7-9H2,1,3-4H3/t12-,14+/m1/s1.
What are the key properties of ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 11424933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).