(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate

C17H24O4 — CID 155476186

IUPAC(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(O)c2c(c1)OCCC2
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-9-17(19)21-13-11-15(18)14-8-7-10-20-16(14)12-13/h11-12,18H,2-10H2,1H3
InChIKeyGXOQRWUCEFIHRB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.98
Rot. Bonds7

About (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate

(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate (PubChem CID 155476186) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate.

Molecular Properties

Compound Name(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate
PubChem CID155476186
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate
SMILESCCCCCCCC(=O)Oc1cc(O)c2c(c1)OCCC2
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-9-17(19)21-13-11-15(18)14-8-7-10-20-16(14)12-13/h11-12,18H,2-10H2,1H3
InChIKeyGXOQRWUCEFIHRB-UHFFFAOYSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
(3,4-dimethylphenyl) octanoate
CID 91711444
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
CID 69306453
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
CID 19389022
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate?
The IUPAC name of (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate (CID 155476186) is (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate.
What is the SMILES notation for (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate?
The canonical SMILES for (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate is CCCCCCCC(=O)Oc1cc(O)c2c(c1)OCCC2.
What is the InChIKey of (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate?
The InChIKey is GXOQRWUCEFIHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-4-5-6-9-17(19)21-13-11-15(18)14-8-7-10-20-16(14)12-13/h11-12,18H,2-10H2,1H3.
What are the key properties of (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate?
(5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate has a molecular weight of 292.38 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,4-dihydro-2H-chromen-7-yl) octanoate is sourced from PubChem (CID 155476186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).