(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C12H18O4 — CID 25198176

IUPAC(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyPOHBNNIECLFYCT-IUCAKERBSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds2

About (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 25198176) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID25198176
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyPOHBNNIECLFYCT-IUCAKERBSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
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 (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 25198176) is (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is POHBNNIECLFYCT-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 25198176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).