2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde

C18H20O2 — CID 87967994

IUPAC2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde
SMILESCC1=c2ccccc2=CC(C)(C2=C(C=O)CCCC2)O1
InChIInChI=1S/C18H20O2/c1-13-16-9-5-3-7-14(16)11-18(2,20-13)17-10-6-4-8-15(17)12-19/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3
InChIKeyRVQCAYNBJLAIQB-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.45
Rot. Bonds2

About 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde

2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde (PubChem CID 87967994) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde
PubChem CID87967994
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde
SMILESCC1=c2ccccc2=CC(C)(C2=C(C=O)CCCC2)O1
InChIInChI=1S/C18H20O2/c1-13-16-9-5-3-7-14(16)11-18(2,20-13)17-10-6-4-8-15(17)12-19/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3
InChIKeyRVQCAYNBJLAIQB-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde (CID 87967994) is 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde is CC1=c2ccccc2=CC(C)(C2=C(C=O)CCCC2)O1.
What is the InChIKey of 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde?
The InChIKey is RVQCAYNBJLAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13-16-9-5-3-7-14(16)11-18(2,20-13)17-10-6-4-8-15(17)12-19/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3.
What are the key properties of 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde?
2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde has a molecular weight of 268.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylisochromen-3-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 87967994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).