2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate

C17H22O5 — CID 54427613

IUPAC2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC1=CC2OC(=O)C=CC2C=C1
InChIInChI=1S/C17H22O5/c1-4-17(2,3)16(19)21-10-9-20-13-7-5-12-6-8-15(18)22-14(12)11-13/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyWFFURIDBWXPBDD-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.53
Rot. Bonds6

About 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate

2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate (PubChem CID 54427613) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate
PubChem CID54427613
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC1=CC2OC(=O)C=CC2C=C1
InChIInChI=1S/C17H22O5/c1-4-17(2,3)16(19)21-10-9-20-13-7-5-12-6-8-15(18)22-14(12)11-13/h5-8,11-12,14H,4,9-10H2,1-3H3
InChIKeyWFFURIDBWXPBDD-UHFFFAOYSA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano(2,3-f)chromene-9,10-diyl bis((Z)-2-methyl-2-butenoate)
CID 5367773
4,4-Dimethyl-6-[(3-methyl-2-butenoyl)oxy]-8-oxo-6,8-dihydro-4H,5H-pyrano[2,3-f]chromen-5-yl (2E)-2-methyl-2-butenoate
CID 5367774
methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate
CID 70001686
Methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
CID 70301463
2-(2,3-Dihydronaphthalen-2-yloxy)ethyl 2-methylbutanoate
CID 90295885
9-Methoxy-4a,8a-dihydrofuro[3,2-g]chromen-7-one
CID 91309869
ethyl (2E,4E)-5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)penta-2,4-dienoate
CID 141230973
(4-Methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
CID 143236581
2-[[3-[2-(2-Methylprop-2-enoyloxy)ethoxy]-4a,8a-dihydronaphthalen-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 144228032
(2-Oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate
CID 146862042
2-[2-(4a,8a-Dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate
CID 147645092
6,7-Dimethoxy-4a,8a-dihydrochromen-2-one
CID 163040076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate (CID 54427613) is 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC1=CC2OC(=O)C=CC2C=C1.
What is the InChIKey of 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is WFFURIDBWXPBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-17(2,3)16(19)21-10-9-20-13-7-5-12-6-8-15(18)22-14(12)11-13/h5-8,11-12,14H,4,9-10H2,1-3H3.
What are the key properties of 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate?
2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 54427613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).