1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone

C20H28O3 — CID 22490969

IUPAC1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
SMILESCCCCOc1cc2c(cc1C(C)=O)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C20H28O3/c1-7-8-9-22-18-11-19-16(10-15(18)14(4)21)17(13(2)3)12-20(5,6)23-19/h10-13H,7-9H2,1-6H3
InChIKeyTZVRUIZAKRPXGO-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.28
Rot. Bonds6

About 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone

1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone (PubChem CID 22490969) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
PubChem CID22490969
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
SMILESCCCCOc1cc2c(cc1C(C)=O)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C20H28O3/c1-7-8-9-22-18-11-19-16(10-15(18)14(4)21)17(13(2)3)12-20(5,6)23-19/h10-13H,7-9H2,1-6H3
InChIKeyTZVRUIZAKRPXGO-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 86759709
(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490831
(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
CID 10345960
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
CID 22491005
N-(6-butoxy-2,2-dimethylchromen-4-yl)-N-ethylmethanesulfonamide
CID 19593315
ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 87973012
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223

Frequently Asked Questions

What is the IUPAC name of 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone?
The IUPAC name of 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone (CID 22490969) is 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone.
What is the SMILES notation for 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone?
The canonical SMILES for 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone is CCCCOc1cc2c(cc1C(C)=O)C(C(C)C)=CC(C)(C)O2.
What is the InChIKey of 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone?
The InChIKey is TZVRUIZAKRPXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-7-8-9-22-18-11-19-16(10-15(18)14(4)21)17(13(2)3)12-20(5,6)23-19/h10-13H,7-9H2,1-6H3.
What are the key properties of 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone?
1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone has a molecular weight of 316.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone is sourced from PubChem (CID 22490969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).