(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane

C17H32I2 — CID 118569157

IUPAC(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane
SMILESC=C(CC)CCC[C@H](C)CC[C@@H](CI)[C@H](C)C(C)I
InChIInChI=1S/C17H32I2/c1-6-13(2)8-7-9-14(3)10-11-17(12-18)15(4)16(5)19/h14-17H,2,6-12H2,1,3-5H3/t14-,15+,16?,17-/m0/s1
InChIKeyAWLKKIDVFVFSIC-WFVVYAPDSA-N
MW490.25 g/mol
LogP7.05
Rot. Bonds11

About (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane

(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane (PubChem CID 118569157) has the molecular formula C17H32I2 and a molecular weight of 490.25 g/mol. Its IUPAC name is (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane.

Molecular Properties

Compound Name(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane
PubChem CID118569157
Molecular FormulaC17H32I2
Molecular Weight490.25 g/mol
Exact Mass490.06
IUPAC Name(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane
SMILESC=C(CC)CCC[C@H](C)CC[C@@H](CI)[C@H](C)C(C)I
InChIInChI=1S/C17H32I2/c1-6-13(2)8-7-9-14(3)10-11-17(12-18)15(4)16(5)19/h14-17H,2,6-12H2,1,3-5H3/t14-,15+,16?,17-/m0/s1
InChIKeyAWLKKIDVFVFSIC-WFVVYAPDSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.25
LogP ≤ 57.05
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane?
The IUPAC name of (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane (CID 118569157) is (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane.
What is the SMILES notation for (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane?
The canonical SMILES for (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane is C=C(CC)CCC[C@H](C)CC[C@@H](CI)[C@H](C)C(C)I.
What is the InChIKey of (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane?
The InChIKey is AWLKKIDVFVFSIC-WFVVYAPDSA-N. The full InChI is InChI=1S/C17H32I2/c1-6-13(2)8-7-9-14(3)10-11-17(12-18)15(4)16(5)19/h14-17H,2,6-12H2,1,3-5H3/t14-,15+,16?,17-/m0/s1.
What are the key properties of (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane?
(3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane has a molecular weight of 490.25 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S)-2-iodo-4-(iodomethyl)-3,7-dimethyl-11-methylidenetridecane is sourced from PubChem (CID 118569157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).