(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid

C13H17FO3 — CID 67635437

IUPAC(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC=CC1=C[C@](F)(CO)C(C(=O)O)C=C1
InChIInChI=1S/C13H17FO3/c1-2-3-4-5-10-6-7-11(12(16)17)13(14,8-10)9-15/h4-8,11,15H,2-3,9H2,1H3,(H,16,17)/t11?,13-/m0/s1
InChIKeyPKCBYWYHBWCTIX-YUZLPWPTSA-N
MW240.27 g/mol
LogP2.24
Rot. Bonds5

About (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid

(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67635437) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67635437
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC=CC1=C[C@](F)(CO)C(C(=O)O)C=C1
InChIInChI=1S/C13H17FO3/c1-2-3-4-5-10-6-7-11(12(16)17)13(14,8-10)9-15/h4-8,11,15H,2-3,9H2,1H3,(H,16,17)/t11?,13-/m0/s1
InChIKeyPKCBYWYHBWCTIX-YUZLPWPTSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid (CID 67635437) is (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid is CCCC=CC1=C[C@](F)(CO)C(C(=O)O)C=C1.
What is the InChIKey of (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PKCBYWYHBWCTIX-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H17FO3/c1-2-3-4-5-10-6-7-11(12(16)17)13(14,8-10)9-15/h4-8,11,15H,2-3,9H2,1H3,(H,16,17)/t11?,13-/m0/s1.
What are the key properties of (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 240.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67635437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).