(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

C11H16O4 — CID 135081210

IUPAC(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyANOFFUDTLSYJRW-BDAKNGLRSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds4

About (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 135081210) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID135081210
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyANOFFUDTLSYJRW-BDAKNGLRSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
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 (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 135081210) is (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCOC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ANOFFUDTLSYJRW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 135081210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).