4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one

C29H44O3 — CID 54729522

IUPAC4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCc1c(O)c2cc(C)c(C)cc2oc1=O
InChIInChI=1S/C29H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(30)26-21-23(2)24(3)22-27(26)32-29(25)31/h11-12,21-22,30H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyXZBQEIXWQKADET-QXMHVHEDSA-N
MW440.67 g/mol
LogP8.70
Rot. Bonds16

About 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one

4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one (PubChem CID 54729522) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one
PubChem CID54729522
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one
SMILESCCCCCCCC/C=C\CCCCCCCCc1c(O)c2cc(C)c(C)cc2oc1=O
InChIInChI=1S/C29H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(30)26-21-23(2)24(3)22-27(26)32-29(25)31/h11-12,21-22,30H,4-10,13-20H2,1-3H3/b12-11-
InChIKeyXZBQEIXWQKADET-QXMHVHEDSA-N
XLogP8.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one?
The IUPAC name of 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one (CID 54729522) is 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one is CCCCCCCC/C=C\CCCCCCCCc1c(O)c2cc(C)c(C)cc2oc1=O.
What is the InChIKey of 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one?
The InChIKey is XZBQEIXWQKADET-QXMHVHEDSA-N. The full InChI is InChI=1S/C29H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(30)26-21-23(2)24(3)22-27(26)32-29(25)31/h11-12,21-22,30H,4-10,13-20H2,1-3H3/b12-11-.
What are the key properties of 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one?
4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one has a molecular weight of 440.67 g/mol, XLogP of 8.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6,7-dimethyl-3-[(Z)-octadec-9-enyl]chromen-2-one is sourced from PubChem (CID 54729522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).