8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid

C21H26Cl2O5 — CID 22759282

IUPAC8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
SMILESCC(=O)C(CC#CCCCC(=O)O)CCCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2O5/c1-15(24)16(7-4-2-3-5-10-21(26)27)8-6-9-18(25)14-28-20-12-11-17(22)13-19(20)23/h11-13,16,18,25H,3,5-10,14H2,1H3,(H,26,27)
InChIKeyMZVUTCKFOGWLGZ-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.76
Rot. Bonds12

About 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid

8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid (PubChem CID 22759282) has the molecular formula C21H26Cl2O5 and a molecular weight of 429.34 g/mol. Its IUPAC name is 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid.

Molecular Properties

Compound Name8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
PubChem CID22759282
Molecular FormulaC21H26Cl2O5
Molecular Weight429.34 g/mol
Exact Mass428.12
IUPAC Name8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
SMILESCC(=O)C(CC#CCCCC(=O)O)CCCC(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2O5/c1-15(24)16(7-4-2-3-5-10-21(26)27)8-6-9-18(25)14-28-20-12-11-17(22)13-19(20)23/h11-13,16,18,25H,3,5-10,14H2,1H3,(H,26,27)
InChIKeyMZVUTCKFOGWLGZ-UHFFFAOYSA-N
XLogP4.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
CID 70628652
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-4-methylpentan-2-ol
CID 107152413
3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938626
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid?
The IUPAC name of 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid (CID 22759282) is 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid.
What is the SMILES notation for 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid?
The canonical SMILES for 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid is CC(=O)C(CC#CCCCC(=O)O)CCCC(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid?
The InChIKey is MZVUTCKFOGWLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O5/c1-15(24)16(7-4-2-3-5-10-21(26)27)8-6-9-18(25)14-28-20-12-11-17(22)13-19(20)23/h11-13,16,18,25H,3,5-10,14H2,1H3,(H,26,27).
What are the key properties of 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid?
8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid has a molecular weight of 429.34 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid is sourced from PubChem (CID 22759282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).