6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid

C27H28Cl4O5 — CID 139978732

IUPAC6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid
SMILESO=C(O)CCCCC(=O)OCCCCCCCC=C1c2cc(Cl)c(Cl)cc2Oc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H28Cl4O5/c28-20-13-18-17(19-14-21(29)23(31)16-25(19)36-24(18)15-22(20)30)9-5-3-1-2-4-8-12-35-27(34)11-7-6-10-26(32)33/h9,13-16H,1-8,10-12H2,(H,32,33)
InChIKeyCFEIMMKNMFURJG-UHFFFAOYSA-N
MW574.33 g/mol
LogP9.37
Rot. Bonds13

About 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid

6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid (PubChem CID 139978732) has the molecular formula C27H28Cl4O5 and a molecular weight of 574.33 g/mol. Its IUPAC name is 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid
PubChem CID139978732
Molecular FormulaC27H28Cl4O5
Molecular Weight574.33 g/mol
Exact Mass572.07
IUPAC Name6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid
SMILESO=C(O)CCCCC(=O)OCCCCCCCC=C1c2cc(Cl)c(Cl)cc2Oc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H28Cl4O5/c28-20-13-18-17(19-14-21(29)23(31)16-25(19)36-24(18)15-22(20)30)9-5-3-1-2-4-8-12-35-27(34)11-7-6-10-26(32)33/h9,13-16H,1-8,10-12H2,(H,32,33)
InChIKeyCFEIMMKNMFURJG-UHFFFAOYSA-N
XLogP9.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.33
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
6-(3,7,8-trichlorophenoxathiin-2-yl)oxyhexanoic acid
CID 22172449
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
8-(4-ethenoxybutoxy)-8-oxooctanoic acid
CID 175367691
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
12-icos-13-enoyloxydodecanoic acid
CID 166098152
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid?
The IUPAC name of 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid (CID 139978732) is 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid?
The canonical SMILES for 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid is O=C(O)CCCCC(=O)OCCCCCCCC=C1c2cc(Cl)c(Cl)cc2Oc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid?
The InChIKey is CFEIMMKNMFURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl4O5/c28-20-13-18-17(19-14-21(29)23(31)16-25(19)36-24(18)15-22(20)30)9-5-3-1-2-4-8-12-35-27(34)11-7-6-10-26(32)33/h9,13-16H,1-8,10-12H2,(H,32,33).
What are the key properties of 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid?
6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid has a molecular weight of 574.33 g/mol, XLogP of 9.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[8-(2,3,6,7-tetrachloroxanthen-9-ylidene)octoxy]hexanoic acid is sourced from PubChem (CID 139978732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).