(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol

C13H24INO — CID 145332815

IUPAC(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol
SMILESC/C=C(/C)C(O)(CCCN(C)I)/C(C)=C/C
InChIInChI=1S/C13H24INO/c1-6-11(3)13(16,12(4)7-2)9-8-10-15(5)14/h6-7,16H,8-10H2,1-5H3/b11-6-,12-7+
InChIKeyCVVIPQCKXVMXDY-TWTKIJFOSA-N
MW337.25 g/mol
LogP3.71
Rot. Bonds6

About (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol

(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol (PubChem CID 145332815) has the molecular formula C13H24INO and a molecular weight of 337.25 g/mol. Its IUPAC name is (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol.

Molecular Properties

Compound Name(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol
PubChem CID145332815
Molecular FormulaC13H24INO
Molecular Weight337.25 g/mol
Exact Mass337.09
IUPAC Name(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol
SMILESC/C=C(/C)C(O)(CCCN(C)I)/C(C)=C/C
InChIInChI=1S/C13H24INO/c1-6-11(3)13(16,12(4)7-2)9-8-10-15(5)14/h6-7,16H,8-10H2,1-5H3/b11-6-,12-7+
InChIKeyCVVIPQCKXVMXDY-TWTKIJFOSA-N
XLogP3.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The IUPAC name of (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol (CID 145332815) is (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol.
What is the SMILES notation for (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The canonical SMILES for (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol is C/C=C(/C)C(O)(CCCN(C)I)/C(C)=C/C.
What is the InChIKey of (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol?
The InChIKey is CVVIPQCKXVMXDY-TWTKIJFOSA-N. The full InChI is InChI=1S/C13H24INO/c1-6-11(3)13(16,12(4)7-2)9-8-10-15(5)14/h6-7,16H,8-10H2,1-5H3/b11-6-,12-7+.
What are the key properties of (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol?
(2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol has a molecular weight of 337.25 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-4-[3-[iodo(methyl)amino]propyl]-3,5-dimethylhepta-2,5-dien-4-ol is sourced from PubChem (CID 145332815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).