cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane

C15H29I — CID 142020146

IUPACcis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane
SMILESCC(C)CCC(C)C1C(C)[C@H](C)CC[C@@H]1I
InChIInChI=1S/C15H29I/c1-10(2)6-7-12(4)15-13(5)11(3)8-9-14(15)16/h10-15H,6-9H2,1-5H3/t11-,12?,13?,14+,15?/m1/s1
InChIKeyGZCGUYNSUGLMOB-HADJJHBGSA-N
MW336.30 g/mol
LogP5.54
Rot. Bonds4

About cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane

cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane (PubChem CID 142020146) has the molecular formula C15H29I and a molecular weight of 336.30 g/mol. Its IUPAC name is cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane.

Molecular Properties

Compound Namecis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane
PubChem CID142020146
Molecular FormulaC15H29I
Molecular Weight336.30 g/mol
Exact Mass336.13
IUPAC Namecis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane
SMILESCC(C)CCC(C)C1C(C)[C@H](C)CC[C@@H]1I
InChIInChI=1S/C15H29I/c1-10(2)6-7-12(4)15-13(5)11(3)8-9-14(15)16/h10-15H,6-9H2,1-5H3/t11-,12?,13?,14+,15?/m1/s1
InChIKeyGZCGUYNSUGLMOB-HADJJHBGSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane?
The IUPAC name of cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane (CID 142020146) is cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane.
What is the SMILES notation for cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane?
The canonical SMILES for cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane is CC(C)CCC(C)C1C(C)[C@H](C)CC[C@@H]1I.
What is the InChIKey of cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane?
The InChIKey is GZCGUYNSUGLMOB-HADJJHBGSA-N. The full InChI is InChI=1S/C15H29I/c1-10(2)6-7-12(4)15-13(5)11(3)8-9-14(15)16/h10-15H,6-9H2,1-5H3/t11-,12?,13?,14+,15?/m1/s1.
What are the key properties of cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane?
cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane has a molecular weight of 336.30 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-1-iodo-3,4-dimethyl-2-(5-methylhexan-2-yl)cyclohexane is sourced from PubChem (CID 142020146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).