2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde

C15H16O4 — CID 102503354

IUPAC2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde
SMILESO=CC[C@@]1(c2ccc3c(c2)OCO3)CCCCC1=O
InChIInChI=1S/C15H16O4/c16-8-7-15(6-2-1-3-14(15)17)11-4-5-12-13(9-11)19-10-18-12/h4-5,8-9H,1-3,6-7,10H2/t15-/m1/s1
InChIKeyBVXJPLGBQRTVRE-OAHLLOKOSA-N
MW260.29 g/mol
LogP2.39
Rot. Bonds3

About 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde

2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde (PubChem CID 102503354) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde
PubChem CID102503354
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde
SMILESO=CC[C@@]1(c2ccc3c(c2)OCO3)CCCCC1=O
InChIInChI=1S/C15H16O4/c16-8-7-15(6-2-1-3-14(15)17)11-4-5-12-13(9-11)19-10-18-12/h4-5,8-9H,1-3,6-7,10H2/t15-/m1/s1
InChIKeyBVXJPLGBQRTVRE-OAHLLOKOSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one
CID 177061566
2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
CID 54471078
(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
CID 95624542
2-(1,3-benzodioxol-5-yl)spiro[3.6]decan-2-amine
CID 65007449
3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
CID 64905844
1-[1-(1,3-benzodioxol-5-yl)cyclohexyl]piperidine
CID 165360308
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
CID 15461724
2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
CID 126503281
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
1-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-ol
CID 10398467

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde (CID 102503354) is 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde is O=CC[C@@]1(c2ccc3c(c2)OCO3)CCCCC1=O.
What is the InChIKey of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde?
The InChIKey is BVXJPLGBQRTVRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16O4/c16-8-7-15(6-2-1-3-14(15)17)11-4-5-12-13(9-11)19-10-18-12/h4-5,8-9H,1-3,6-7,10H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde?
2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde is sourced from PubChem (CID 102503354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).