cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane

C14H25I — CID 163432728

IUPACcis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane
SMILESCCCCCC/C=C/[C@H]1CCC(C)[C@@H]1I
InChIInChI=1S/C14H25I/c1-3-4-5-6-7-8-9-13-11-10-12(2)14(13)15/h8-9,12-14H,3-7,10-11H2,1-2H3/b9-8+/t12?,13-,14-/m0/s1
InChIKeyARWRDCWAFQLAKY-GIAWPTDSSA-N
MW320.26 g/mol
LogP5.36
Rot. Bonds6

About cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane

cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane (PubChem CID 163432728) has the molecular formula C14H25I and a molecular weight of 320.26 g/mol. Its IUPAC name is cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane.

Molecular Properties

Compound Namecis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane
PubChem CID163432728
Molecular FormulaC14H25I
Molecular Weight320.26 g/mol
Exact Mass320.10
IUPAC Namecis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane
SMILESCCCCCC/C=C/[C@H]1CCC(C)[C@@H]1I
InChIInChI=1S/C14H25I/c1-3-4-5-6-7-8-9-13-11-10-12(2)14(13)15/h8-9,12-14H,3-7,10-11H2,1-2H3/b9-8+/t12?,13-,14-/m0/s1
InChIKeyARWRDCWAFQLAKY-GIAWPTDSSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
non-1-enylcyclopentane
CID 86065492
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
cis-(1S,2R)-2-[(Z)-hept-1-enyl]cyclohexan-1-ol
CID 72704279
5-[(E)-non-1-enyl]cyclopenta-1,3-diene
CID 15399897
trans-(1S,2R)-1-dec-1-enyl-2-hept-2-enylcyclopentane
CID 54243743
(1S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897565
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane?
The IUPAC name of cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane (CID 163432728) is cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane.
What is the SMILES notation for cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane?
The canonical SMILES for cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane is CCCCCC/C=C/[C@H]1CCC(C)[C@@H]1I.
What is the InChIKey of cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane?
The InChIKey is ARWRDCWAFQLAKY-GIAWPTDSSA-N. The full InChI is InChI=1S/C14H25I/c1-3-4-5-6-7-8-9-13-11-10-12(2)14(13)15/h8-9,12-14H,3-7,10-11H2,1-2H3/b9-8+/t12?,13-,14-/m0/s1.
What are the key properties of cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane?
cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane has a molecular weight of 320.26 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-iodo-1-methyl-3-[(E)-oct-1-enyl]cyclopentane is sourced from PubChem (CID 163432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).