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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Related Compounds

(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 102438744
2-methyl-2-(4-methylpent-3-enyl)-5-oxo-7,8-dihydro-6H-chromene-6-carbaldehyde
CID 11666260
7'-Methylspiro[cyclohexane-1,4'-pyrano[4,3-b]pyran]-5'-one
CID 134863063
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten
CID 59920317
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 68424034
2-Ethyl-2-methyl-3,4,6a,7-tetrahydrobenzo[h]chromene-5,6-dione
CID 70301232
(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione
CID 89284076
6,6,9-Trimethyl-3-propyl-1,2,9,10-tetrahydrobenzo[c]chromene-1-carbaldehyde
CID 123221272
2-Cyclohexa-1,5-dien-1-yl-8-(3-methylbut-3-enyl)-5,6,7,8-tetrahydrochromen-4-one
CID 130183284
(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
CID 134345785

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).