2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde

C12H16O2 — CID 123343858

IUPAC2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde
SMILESCC1(C)CCC2=CC(C=O)CC=C2O1
InChIInChI=1S/C12H16O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h4,7-9H,3,5-6H2,1-2H3
InChIKeyYYWVEHPYHKIOEO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.60
Rot. Bonds1

About 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde

2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde (PubChem CID 123343858) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde
PubChem CID123343858
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde
SMILESCC1(C)CCC2=CC(C=O)CC=C2O1
InChIInChI=1S/C12H16O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h4,7-9H,3,5-6H2,1-2H3
InChIKeyYYWVEHPYHKIOEO-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.60
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 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde (CID 123343858) is 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde is CC1(C)CCC2=CC(C=O)CC=C2O1.
What is the InChIKey of 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde?
The InChIKey is YYWVEHPYHKIOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h4,7-9H,3,5-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde?
2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4,6,7-tetrahydrochromene-6-carbaldehyde is sourced from PubChem (CID 123343858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).