2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene

C14H23I — CID 100998652

IUPAC2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(CC/C(C)=C/I)C(C)(C)CCC1
InChIInChI=1S/C14H23I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10H,5-9H2,1-4H3/b11-10+
InChIKeyRTFCFCVRNQJQQK-ZHACJKMWSA-N
MW318.24 g/mol
LogP5.63
Rot. Bonds3

About 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene

2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 100998652) has the molecular formula C14H23I and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene
PubChem CID100998652
Molecular FormulaC14H23I
Molecular Weight318.24 g/mol
Exact Mass318.08
IUPAC Name2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(CC/C(C)=C/I)C(C)(C)CCC1
InChIInChI=1S/C14H23I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10H,5-9H2,1-4H3/b11-10+
InChIKeyRTFCFCVRNQJQQK-ZHACJKMWSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene (CID 100998652) is 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene is CC1=C(CC/C(C)=C/I)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is RTFCFCVRNQJQQK-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H23I/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10H,5-9H2,1-4H3/b11-10+.
What are the key properties of 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene?
2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 318.24 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-iodo-3-methylbut-3-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 100998652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).