2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one

C15H24O4 — CID 135039578

IUPAC2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one
SMILESCCCCCC1CC(CC2CC=CC(=O)O2)OCO1
InChIInChI=1S/C15H24O4/c1-2-3-4-6-12-9-14(18-11-17-12)10-13-7-5-8-15(16)19-13/h5,8,12-14H,2-4,6-7,9-11H2,1H3
InChIKeyBKBQPSYUJYSJNS-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.96
Rot. Bonds6

About 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one

2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one (PubChem CID 135039578) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one
PubChem CID135039578
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one
SMILESCCCCCC1CC(CC2CC=CC(=O)O2)OCO1
InChIInChI=1S/C15H24O4/c1-2-3-4-6-12-9-14(18-11-17-12)10-13-7-5-8-15(16)19-13/h5,8,12-14H,2-4,6-7,9-11H2,1H3
InChIKeyBKBQPSYUJYSJNS-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4S)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953250
(2R)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953251
(2R)-2-[(4S)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953252
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296
(2R)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231438
(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231439
(2R)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231440
(2S)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231441
(2R)-2-[(2S,4R)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231537
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231538
(2S)-2-[(2R,4R)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231539
(2R)-2-[(2R,4R)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231540

Frequently Asked Questions

What is the IUPAC name of 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one (CID 135039578) is 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one is CCCCCC1CC(CC2CC=CC(=O)O2)OCO1.
What is the InChIKey of 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one?
The InChIKey is BKBQPSYUJYSJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-2-3-4-6-12-9-14(18-11-17-12)10-13-7-5-8-15(16)19-13/h5,8,12-14H,2-4,6-7,9-11H2,1H3.
What are the key properties of 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one?
2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one has a molecular weight of 268.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-pentyl-1,3-dioxan-4-yl)methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 135039578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).