2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione

C20H24O4 — CID 27235123

IUPAC2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)O[C@@H](C)C/C2=C\CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C20H24O4/c1-13-11-14(16-8-7-15(23-3)12-17(16)24-13)9-10-20(2)18(21)5-4-6-19(20)22/h7-9,12-13H,4-6,10-11H2,1-3H3/b14-9+/t13-/m0/s1
InChIKeyAEKXCPNTFXBUMM-FYQHACEVSA-N
MW328.41 g/mol
LogP3.97
Rot. Bonds3

About 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione

2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione (PubChem CID 27235123) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
PubChem CID27235123
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)O[C@@H](C)C/C2=C\CC1(C)C(=O)CCCC1=O
InChIInChI=1S/C20H24O4/c1-13-11-14(16-8-7-15(23-3)12-17(16)24-13)9-10-20(2)18(21)5-4-6-19(20)22/h7-9,12-13H,4-6,10-11H2,1-3H3/b14-9+/t13-/m0/s1
InChIKeyAEKXCPNTFXBUMM-FYQHACEVSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 6526899
2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 11747642
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548
[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate
CID 129440503
2-(7-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
CID 596478
2-butan-2-yl-7-methoxy-2,3-dihydrochromen-4-one
CID 23465807
6-methoxy-1-benzofuran-3-one
CID 585368
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
methyl (2R)-7-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 142736946
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione (CID 27235123) is 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione is COc1ccc2c(c1)O[C@@H](C)C/C2=C\CC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione?
The InChIKey is AEKXCPNTFXBUMM-FYQHACEVSA-N. The full InChI is InChI=1S/C20H24O4/c1-13-11-14(16-8-7-15(23-3)12-17(16)24-13)9-10-20(2)18(21)5-4-6-19(20)22/h7-9,12-13H,4-6,10-11H2,1-3H3/b14-9+/t13-/m0/s1.
What are the key properties of 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione?
2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione has a molecular weight of 328.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 27235123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).