3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene

C11H15ClO — CID 13307910

IUPAC3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene
SMILESCC1(C)OC2C=CCCC2C=C1Cl
InChIInChI=1S/C11H15ClO/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11/h4,6-9H,3,5H2,1-2H3
InChIKeyJLIDLOLBQWKALV-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.25
Rot. Bonds

About 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene

3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene (PubChem CID 13307910) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene
PubChem CID13307910
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene
SMILESCC1(C)OC2C=CCCC2C=C1Cl
InChIInChI=1S/C11H15ClO/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11/h4,6-9H,3,5H2,1-2H3
InChIKeyJLIDLOLBQWKALV-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopent-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 72789723
ethane;7-oxabicyclo[4.1.0]hept-2-ene
CID 90871260
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
2-cyclopent-2-en-1-yl-3-methylcyclopent-3-en-1-one
CID 56637323
3a,4,5,7a-tetrahydrobenzotrioxole
CID 102201787
(3S)-3-methylcyclopentene
CID 11018803
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
2-methyl-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 10702587
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
4,5,5a,9a-tetrahydro-1-benzoxepine
CID 67046852
(3R,4S)-4-[(1S)-cyclopent-2-en-1-yl]-3-methylcyclopentene
CID 156740514
1,2-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 118976665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene?
The IUPAC name of 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene (CID 13307910) is 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene.
What is the SMILES notation for 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene?
The canonical SMILES for 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene is CC1(C)OC2C=CCCC2C=C1Cl.
What is the InChIKey of 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene?
The InChIKey is JLIDLOLBQWKALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-11(2)10(12)7-8-5-3-4-6-9(8)13-11/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene?
3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene has a molecular weight of 198.69 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene is sourced from PubChem (CID 13307910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).