1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde

C13H16O2 — CID 12781280

IUPAC1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde
SMILESCC(C)C1(C=O)OCCc2ccccc21
InChIInChI=1S/C13H16O2/c1-10(2)13(9-14)12-6-4-3-5-11(12)7-8-15-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQCBIAXJZMUZVQZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.31
Rot. Bonds2

About 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde

1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde (PubChem CID 12781280) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde
PubChem CID12781280
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde
SMILESCC(C)C1(C=O)OCCc2ccccc21
InChIInChI=1S/C13H16O2/c1-10(2)13(9-14)12-6-4-3-5-11(12)7-8-15-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQCBIAXJZMUZVQZ-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-di(propan-2-yl)-1,2-dihydroindene
CID 22952112
1-methyl-1-propan-2-yl-3,4-dihydronaphthalen-2-one
CID 170601933
(1R)-1-tert-butyl-2,3-dihydroindene-1-carbaldehyde
CID 102391535
methane;3-methyl-3-propan-2-yl-1,2-dihydroindene
CID 176568609
spiro[1,2-dihydroindene-3,2'-oxetane]
CID 84618292
2-propan-2-yl-3H-1-benzofuran-2-carbaldehyde
CID 117046048
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
[(1S)-1-(methoxymethyl)-3,4-dihydroisochromen-1-yl]methanamine
CID 100659874
(1S)-1-(2-methylpropyl)-2,3-dihydroinden-1-ol
CID 138978133
(1-propan-2-yl-2,3-dihydroinden-1-yl)methanol
CID 146230442
1-(chloromethyl)-2,3-dihydroindene-1-carbaldehyde
CID 130640609
(1S)-1-[(2S)-3-(diethylamino)-2-methylpropyl]-3,4-dihydroisochromene-1-carbonitrile
CID 1096888

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde?
The IUPAC name of 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde (CID 12781280) is 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde is CC(C)C1(C=O)OCCc2ccccc21.
What is the InChIKey of 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde?
The InChIKey is QCBIAXJZMUZVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)13(9-14)12-6-4-3-5-11(12)7-8-15-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde?
1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde is sourced from PubChem (CID 12781280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).