2,2-dimethyl-7-pentylchromene-5,8-dione

C16H20O3 — CID 146657626

IUPAC2,2-dimethyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)C=C2)C1=O
InChIInChI=1S/C16H20O3/c1-4-5-6-7-11-10-13(17)12-8-9-16(2,3)19-15(12)14(11)18/h8-10H,4-7H2,1-3H3
InChIKeyAUQGRVHLRKSYRW-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.26
Rot. Bonds4

About 2,2-dimethyl-7-pentylchromene-5,8-dione

2,2-dimethyl-7-pentylchromene-5,8-dione (PubChem CID 146657626) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,2-dimethyl-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2,2-dimethyl-7-pentylchromene-5,8-dione
PubChem CID146657626
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,2-dimethyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(C)C=C2)C1=O
InChIInChI=1S/C16H20O3/c1-4-5-6-7-11-10-13(17)12-8-9-16(2,3)19-15(12)14(11)18/h8-10H,4-7H2,1-3H3
InChIKeyAUQGRVHLRKSYRW-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(inverted exclamation markA)-CBCQ
CID 146657629
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 102438744
1-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 70459192
2-[(E)-but-2-enoyl]-4,6,8-trimethoxynaphthalene-1,5-dione
CID 71504626
2-But-2-enoyl-4,6,8-trimethoxynaphthalene-1,5-dione
CID 78089985
1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one
CID 91346581
2-Cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one
CID 130183284
1-[4-(6-Methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethanone
CID 131969329
6,6,9-Trimethyl-3-pentyl-7,8-dihydrobenzo[c]chromene-1,4-dione
CID 143079466
(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione
CID 143684686
2,4,8-Trimethoxy-6-prop-2-enoylnaphthalene-1,5-dione
CID 144552861

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-pentylchromene-5,8-dione?
The IUPAC name of 2,2-dimethyl-7-pentylchromene-5,8-dione (CID 146657626) is 2,2-dimethyl-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2,2-dimethyl-7-pentylchromene-5,8-dione?
The canonical SMILES for 2,2-dimethyl-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(C)C=C2)C1=O.
What is the InChIKey of 2,2-dimethyl-7-pentylchromene-5,8-dione?
The InChIKey is AUQGRVHLRKSYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-5-6-7-11-10-13(17)12-8-9-16(2,3)19-15(12)14(11)18/h8-10H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-pentylchromene-5,8-dione?
2,2-dimethyl-7-pentylchromene-5,8-dione has a molecular weight of 260.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-pentylchromene-5,8-dione is sourced from PubChem (CID 146657626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).