1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C10H17I — CID 153063031

IUPAC1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC(CI)C2CCCC12
InChIInChI=1S/C10H17I/c1-7-5-8(6-11)10-4-2-3-9(7)10/h7-10H,2-6H2,1H3
InChIKeyVJUUNWUFTWJETJ-UHFFFAOYSA-N
MW264.15 g/mol
LogP3.49
Rot. Bonds1

About 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 153063031) has the molecular formula C10H17I and a molecular weight of 264.15 g/mol. Its IUPAC name is 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID153063031
Molecular FormulaC10H17I
Molecular Weight264.15 g/mol
Exact Mass264.04
IUPAC Name1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCC1CC(CI)C2CCCC12
InChIInChI=1S/C10H17I/c1-7-5-8(6-11)10-4-2-3-9(7)10/h7-10H,2-6H2,1H3
InChIKeyVJUUNWUFTWJETJ-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 53.49
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

1-(iodomethyl)-2-methylcyclopentane
CID 13296846
(1R,3S,3aS)-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 144941851
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
CID 163807629
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
4-ethyl-9-methyltricyclo[6.2.0.02,5]decane
CID 123785959
7-methyltricyclo[4.3.0.02,9]nonane
CID 152833936
1,2-bis(iodomethyl)cyclopropane
CID 12695325
4-methyl-1,2,2a,3,4,4a,5,6,7,8,8a,8b-dodecahydrocyclobuta[a]naphthalene
CID 163896110
(3R,4R)-3-(iodomethyl)-1,1,4-trimethylsilolane
CID 11065429
1,5-diethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 153303896
2-(cyclopropylmethyl)-4-methylbicyclo[3.1.0]hexane
CID 90880087

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 153063031) is 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC1CC(CI)C2CCCC12.
What is the InChIKey of 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is VJUUNWUFTWJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17I/c1-7-5-8(6-11)10-4-2-3-9(7)10/h7-10H,2-6H2,1H3.
What are the key properties of 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 264.15 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 153063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).