2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid

C12H16F2O3 — CID 142757051

IUPAC2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid
SMILESCCCCC(OC1=CCC(F)(F)C=C1)C(=O)O
InChIInChI=1S/C12H16F2O3/c1-2-3-4-10(11(15)16)17-9-5-7-12(13,14)8-6-9/h5-7,10H,2-4,8H2,1H3,(H,15,16)
InChIKeyCUZCVSFUIRTRFM-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.13
Rot. Bonds6

About 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid

2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid (PubChem CID 142757051) has the molecular formula C12H16F2O3 and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid
PubChem CID142757051
Molecular FormulaC12H16F2O3
Molecular Weight246.25 g/mol
Exact Mass246.11
IUPAC Name2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid
SMILESCCCCC(OC1=CCC(F)(F)C=C1)C(=O)O
InChIInChI=1S/C12H16F2O3/c1-2-3-4-10(11(15)16)17-9-5-7-12(13,14)8-6-9/h5-7,10H,2-4,8H2,1H3,(H,15,16)
InChIKeyCUZCVSFUIRTRFM-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
2-Methoxy-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]acetic acid
CID 135217386
2-[3-(Difluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-methoxyacetic acid
CID 135217761
2,3,4,6-Tetrahydrochromen-6-ide-2-carboxylic acid;yttrium
CID 59118127
ethane;(5Z,6E)-5-ethylidene-6-propylideneoxane-2-carboxylic acid
CID 141955589
2-[(E)-hex-2-enoxy]hexanoic acid
CID 175496404
2-[(Z)-non-2-enoxy]hexanoic acid
CID 175496407
2-[(E)-non-2-enoxy]hexanoic acid
CID 175496411
2-[(E)-oct-2-enoxy]hexanoic acid
CID 175496445
2-[(E)-hept-2-enoxy]hexanoic acid
CID 175496450
2,3,4,6-Tetrahydrochromen-6-ide-2-carboxylic acid;yttrium(3+)
CID 20627841
(5Z,6E)-5-ethylidene-6-propylideneoxane-2-carboxylic acid
CID 141955590

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid?
The IUPAC name of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid (CID 142757051) is 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid is CCCCC(OC1=CCC(F)(F)C=C1)C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid?
The InChIKey is CUZCVSFUIRTRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3/c1-2-3-4-10(11(15)16)17-9-5-7-12(13,14)8-6-9/h5-7,10H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid?
2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid has a molecular weight of 246.25 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)oxyhexanoic acid is sourced from PubChem (CID 142757051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).