(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate

C22H32O4 — CID 133109969

IUPAC(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=C(C)c2ccc(O)cc2O1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-21(24)26-22-15-17(2)19-14-13-18(23)16-20(19)25-22/h13-16,22-23H,3-12H2,1-2H3
InChIKeyDZVCBIPGVHDCPK-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.98
Rot. Bonds11

About (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate

(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate (PubChem CID 133109969) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate.

Molecular Properties

Compound Name(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate
PubChem CID133109969
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C=C(C)c2ccc(O)cc2O1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-21(24)26-22-15-17(2)19-14-13-18(23)16-20(19)25-22/h13-16,22-23H,3-12H2,1-2H3
InChIKeyDZVCBIPGVHDCPK-UHFFFAOYSA-N
XLogP5.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
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[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
3-octoxy-2H-chromene-4,7-diol
CID 140980135
ethyl 2-(2-decanoyl-4-hydroxyphenyl)acetate
CID 141184815
(4-hydroxyanilino) octadecanoate
CID 174614786
cyclopropyl decanoate
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(3-octoxy-1H-phenalen-1-yl) pentanoate
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[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate?
The IUPAC name of (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate (CID 133109969) is (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate.
What is the SMILES notation for (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate?
The canonical SMILES for (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1C=C(C)c2ccc(O)cc2O1.
What is the InChIKey of (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate?
The InChIKey is DZVCBIPGVHDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-21(24)26-22-15-17(2)19-14-13-18(23)16-20(19)25-22/h13-16,22-23H,3-12H2,1-2H3.
What are the key properties of (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate?
(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate has a molecular weight of 360.49 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate is sourced from PubChem (CID 133109969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).