2-octyl-2,6,7,8-tetrahydrochromen-5-one

C17H26O2 — CID 134967488

IUPAC2-octyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCCCCCCCCC1C=CC2=C(CCCC2=O)O1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-9-14-12-13-15-16(18)10-8-11-17(15)19-14/h12-14H,2-11H2,1H3
InChIKeyQAYRQPDVCWPLNA-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.70
Rot. Bonds7

About 2-octyl-2,6,7,8-tetrahydrochromen-5-one

2-octyl-2,6,7,8-tetrahydrochromen-5-one (PubChem CID 134967488) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-octyl-2,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name2-octyl-2,6,7,8-tetrahydrochromen-5-one
PubChem CID134967488
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-octyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCCCCCCCCC1C=CC2=C(CCCC2=O)O1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-9-14-12-13-15-16(18)10-8-11-17(15)19-14/h12-14H,2-11H2,1H3
InChIKeyQAYRQPDVCWPLNA-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
CID 132500382
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
7,8-Dihydro-4-methyl-2h-1-benzopyran-2,5(6h)-dione
CID 12333358
2,2-Dimethyl-2,6,7,8-tetrahydro-5H-1-benzopyran-5-one
CID 11622435
2-Methyl-2-(4-methylpent-3-enyl)-2,6,7,8-tetrahydro-chromen-5-one
CID 11637365
Chroman-5,6-quinone
CID 23084389
2-Cyclohexa-1,5-dien-1-yl-2,3,5,6,7,8-hexahydrochromen-4-one
CID 69302703
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 11666260
3-(1-Butoxyethenyl)cyclohex-2-en-1-one
CID 14296317
Methylchroman-5,6-dione
CID 129712204

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of 2-octyl-2,6,7,8-tetrahydrochromen-5-one (CID 134967488) is 2-octyl-2,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for 2-octyl-2,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for 2-octyl-2,6,7,8-tetrahydrochromen-5-one is CCCCCCCCC1C=CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-octyl-2,6,7,8-tetrahydrochromen-5-one?
The InChIKey is QAYRQPDVCWPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-3-4-5-6-7-9-14-12-13-15-16(18)10-8-11-17(15)19-14/h12-14H,2-11H2,1H3.
What are the key properties of 2-octyl-2,6,7,8-tetrahydrochromen-5-one?
2-octyl-2,6,7,8-tetrahydrochromen-5-one has a molecular weight of 262.39 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 134967488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).