ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate

C11H18O3 — CID 139255251

IUPACethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1CO
InChIInChI=1S/C11H18O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,9-10,12H,3,5-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyPCVVDQIXBSRDPN-ZJUUUORDSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds3

About ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate (PubChem CID 139255251) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate
PubChem CID139255251
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1CO
InChIInChI=1S/C11H18O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,9-10,12H,3,5-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyPCVVDQIXBSRDPN-ZJUUUORDSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
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 (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate (CID 139255251) is ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC(C)=CC[C@@H]1CO.
What is the InChIKey of ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is PCVVDQIXBSRDPN-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,9-10,12H,3,5-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139255251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).