1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C11H19I — CID 122679457

IUPAC1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC(I)C2CCCCC12
InChIInChI=1S/C11H19I/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h8-11H,2-7H2,1H3
InChIKeyKOVARJPVWPNWPR-UHFFFAOYSA-N
MW278.18 g/mol
LogP4.03
Rot. Bonds

About 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 122679457) has the molecular formula C11H19I and a molecular weight of 278.18 g/mol. Its IUPAC name is 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID122679457
Molecular FormulaC11H19I
Molecular Weight278.18 g/mol
Exact Mass278.05
IUPAC Name1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCC1CCC(I)C2CCCCC12
InChIInChI=1S/C11H19I/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h8-11H,2-7H2,1H3
InChIKeyKOVARJPVWPNWPR-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
1-fluoro-4-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 122679458
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
1-iodo-2-methylcyclohexane
CID 527569
1,2-diiodo-3-methylcyclopentane
CID 149209200
6-fluoro-1,4-dimethyl-2,3,3a,4,5,6,7,8,9,10,11,11a-dodecahydro-1H-cyclopenta[10]annulene
CID 170286025
4-iodo-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
CID 70595713
1-cyclobutyl-2-methylcyclohexane
CID 146763407

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 122679457) is 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CC1CCC(I)C2CCCCC12.
What is the InChIKey of 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is KOVARJPVWPNWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19I/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h8-11H,2-7H2,1H3.
What are the key properties of 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 278.18 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 122679457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).