3-heptadecan-4-yl-7-hydroxychromen-2-one

C26H40O3 — CID 87130411

IUPAC3-heptadecan-4-yl-7-hydroxychromen-2-one
SMILESCCCCCCCCCCCCCC(CCC)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C26H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-21(15-4-2)24-19-22-17-18-23(27)20-25(22)29-26(24)28/h17-21,27H,3-16H2,1-2H3
InChIKeyDBJSLPGUZZFMCX-UHFFFAOYSA-N
MW400.60 g/mol
LogP8.08
Rot. Bonds15

About 3-heptadecan-4-yl-7-hydroxychromen-2-one

3-heptadecan-4-yl-7-hydroxychromen-2-one (PubChem CID 87130411) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 3-heptadecan-4-yl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-heptadecan-4-yl-7-hydroxychromen-2-one
PubChem CID87130411
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name3-heptadecan-4-yl-7-hydroxychromen-2-one
SMILESCCCCCCCCCCCCCC(CCC)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C26H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-21(15-4-2)24-19-22-17-18-23(27)20-25(22)29-26(24)28/h17-21,27H,3-16H2,1-2H3
InChIKeyDBJSLPGUZZFMCX-UHFFFAOYSA-N
XLogP8.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101149425
3-amino-7-hydroxychromen-2-one;ethane
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4-hydroxy-6-undecan-5-ylpyran-2-one
CID 54693756
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CID 22167456
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Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-4-yl-7-hydroxychromen-2-one?
The IUPAC name of 3-heptadecan-4-yl-7-hydroxychromen-2-one (CID 87130411) is 3-heptadecan-4-yl-7-hydroxychromen-2-one.
What is the SMILES notation for 3-heptadecan-4-yl-7-hydroxychromen-2-one?
The canonical SMILES for 3-heptadecan-4-yl-7-hydroxychromen-2-one is CCCCCCCCCCCCCC(CCC)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 3-heptadecan-4-yl-7-hydroxychromen-2-one?
The InChIKey is DBJSLPGUZZFMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-21(15-4-2)24-19-22-17-18-23(27)20-25(22)29-26(24)28/h17-21,27H,3-16H2,1-2H3.
What are the key properties of 3-heptadecan-4-yl-7-hydroxychromen-2-one?
3-heptadecan-4-yl-7-hydroxychromen-2-one has a molecular weight of 400.60 g/mol, XLogP of 8.08, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecan-4-yl-7-hydroxychromen-2-one is sourced from PubChem (CID 87130411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).