6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid

C33H46O8 — CID 67876071

IUPAC6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2)ccc2c1OCCC2=O
InChIInChI=1S/C30H40O6.C3H6O2/c1-2-11-26-28(17-16-25-27(31)18-21-36-30(25)26)35-20-8-4-3-6-12-23-13-10-14-24(22-23)34-19-9-5-7-15-29(32)33;1-2-3(4)5/h10,13-14,16-17,22H,2-9,11-12,15,18-21H2,1H3,(H,32,33);2H2,1H3,(H,4,5)
InChIKeyNMIFEVKTDURYPN-UHFFFAOYSA-N
MW570.72 g/mol
LogP7.29
Rot. Bonds18

About 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid

6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid (PubChem CID 67876071) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid.

Molecular Properties

Compound Name6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid
PubChem CID67876071
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2)ccc2c1OCCC2=O
InChIInChI=1S/C30H40O6.C3H6O2/c1-2-11-26-28(17-16-25-27(31)18-21-36-30(25)26)35-20-8-4-3-6-12-23-13-10-14-24(22-23)34-19-9-5-7-15-29(32)33;1-2-3(4)5/h10,13-14,16-17,22H,2-9,11-12,15,18-21H2,1H3,(H,32,33);2H2,1H3,(H,4,5)
InChIKeyNMIFEVKTDURYPN-UHFFFAOYSA-N
XLogP7.29
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid?
The IUPAC name of 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid (CID 67876071) is 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid.
What is the SMILES notation for 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid?
The canonical SMILES for 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid is CCC(=O)O.CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2)ccc2c1OCCC2=O.
What is the InChIKey of 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid?
The InChIKey is NMIFEVKTDURYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O6.C3H6O2/c1-2-11-26-28(17-16-25-27(31)18-21-36-30(25)26)35-20-8-4-3-6-12-23-13-10-14-24(22-23)34-19-9-5-7-15-29(32)33;1-2-3(4)5/h10,13-14,16-17,22H,2-9,11-12,15,18-21H2,1H3,(H,32,33);2H2,1H3,(H,4,5).
What are the key properties of 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid?
6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid has a molecular weight of 570.72 g/mol, XLogP of 7.29, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]hexyl]phenoxy]hexanoic acid;propanoic acid is sourced from PubChem (CID 67876071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).