3-dodecanoyl-4-hydroxychromen-2-one

C21H28O4 — CID 54695440

IUPAC3-dodecanoyl-4-hydroxychromen-2-one
SMILESCCCCCCCCCCCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-7-8-9-10-14-17(22)19-20(23)16-13-11-12-15-18(16)25-21(19)24/h11-13,15,23H,2-10,14H2,1H3
InChIKeyOTTOCAVLPLGCBR-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.60
Rot. Bonds11

About 3-dodecanoyl-4-hydroxychromen-2-one

3-dodecanoyl-4-hydroxychromen-2-one (PubChem CID 54695440) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-dodecanoyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-dodecanoyl-4-hydroxychromen-2-one
PubChem CID54695440
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name3-dodecanoyl-4-hydroxychromen-2-one
SMILESCCCCCCCCCCCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-7-8-9-10-14-17(22)19-20(23)16-13-11-12-15-18(16)25-21(19)24/h11-13,15,23H,2-10,14H2,1H3
InChIKeyOTTOCAVLPLGCBR-UHFFFAOYSA-N
XLogP5.60
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
CID 118321741
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
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3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane
CID 118321744
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
1-anthracen-9-ylhexadecan-1-one
CID 134887627
4-hydroxy-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 54748267
N-(6-benzamidohexyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54706041
3-[2-(4-chlorophenoxy)acetyl]-4-hydroxychromen-2-one
CID 54684404
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyl-4-hydroxychromen-2-one?
The IUPAC name of 3-dodecanoyl-4-hydroxychromen-2-one (CID 54695440) is 3-dodecanoyl-4-hydroxychromen-2-one.
What is the SMILES notation for 3-dodecanoyl-4-hydroxychromen-2-one?
The canonical SMILES for 3-dodecanoyl-4-hydroxychromen-2-one is CCCCCCCCCCCC(=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-dodecanoyl-4-hydroxychromen-2-one?
The InChIKey is OTTOCAVLPLGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-3-4-5-6-7-8-9-10-14-17(22)19-20(23)16-13-11-12-15-18(16)25-21(19)24/h11-13,15,23H,2-10,14H2,1H3.
What are the key properties of 3-dodecanoyl-4-hydroxychromen-2-one?
3-dodecanoyl-4-hydroxychromen-2-one has a molecular weight of 344.45 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyl-4-hydroxychromen-2-one is sourced from PubChem (CID 54695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).