4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one

C28H42O5 — CID 54306309

IUPAC4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
SMILESCCC=CCCOc1cccc2oc(=O)c(OC(C)C)c(OCCCCCCCCCC)c12
InChIInChI=1S/C28H42O5/c1-5-7-9-11-12-13-14-16-21-31-26-25-23(30-20-15-10-8-6-2)18-17-19-24(25)33-28(29)27(26)32-22(3)4/h8,10,17-19,22H,5-7,9,11-16,20-21H2,1-4H3
InChIKeySHTRGGRMRMNZCH-UHFFFAOYSA-N
MW458.64 g/mol
LogP7.83
Rot. Bonds17

About 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one

4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one (PubChem CID 54306309) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
PubChem CID54306309
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
SMILESCCC=CCCOc1cccc2oc(=O)c(OC(C)C)c(OCCCCCCCCCC)c12
InChIInChI=1S/C28H42O5/c1-5-7-9-11-12-13-14-16-21-31-26-25-23(30-20-15-10-8-6-2)18-17-19-24(25)33-28(29)27(26)32-22(3)4/h8,10,17-19,22H,5-7,9,11-16,20-21H2,1-4H3
InChIKeySHTRGGRMRMNZCH-UHFFFAOYSA-N
XLogP7.83
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one?
The IUPAC name of 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one (CID 54306309) is 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one.
What is the SMILES notation for 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one?
The canonical SMILES for 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one is CCC=CCCOc1cccc2oc(=O)c(OC(C)C)c(OCCCCCCCCCC)c12.
What is the InChIKey of 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one?
The InChIKey is SHTRGGRMRMNZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-5-7-9-11-12-13-14-16-21-31-26-25-23(30-20-15-10-8-6-2)18-17-19-24(25)33-28(29)27(26)32-22(3)4/h8,10,17-19,22H,5-7,9,11-16,20-21H2,1-4H3.
What are the key properties of 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one?
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one has a molecular weight of 458.64 g/mol, XLogP of 7.83, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54306309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).