(E)-1-iodo-15,15-dimethoxypentadec-3-ene

C17H33IO2 — CID 163205538

IUPAC(E)-1-iodo-15,15-dimethoxypentadec-3-ene
SMILESCOC(CCCCCCCCCC/C=C/CCI)OC
InChIInChI=1S/C17H33IO2/c1-19-17(20-2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h10,12,17H,3-9,11,13-16H2,1-2H3/b12-10+
InChIKeyMLGGAMSJCGARJH-ZRDIBKRKSA-N
MW396.35 g/mol
LogP5.89
Rot. Bonds15

About (E)-1-iodo-15,15-dimethoxypentadec-3-ene

(E)-1-iodo-15,15-dimethoxypentadec-3-ene (PubChem CID 163205538) has the molecular formula C17H33IO2 and a molecular weight of 396.35 g/mol. Its IUPAC name is (E)-1-iodo-15,15-dimethoxypentadec-3-ene.

Molecular Properties

Compound Name(E)-1-iodo-15,15-dimethoxypentadec-3-ene
PubChem CID163205538
Molecular FormulaC17H33IO2
Molecular Weight396.35 g/mol
Exact Mass396.15
IUPAC Name(E)-1-iodo-15,15-dimethoxypentadec-3-ene
SMILESCOC(CCCCCCCCCC/C=C/CCI)OC
InChIInChI=1S/C17H33IO2/c1-19-17(20-2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h10,12,17H,3-9,11,13-16H2,1-2H3/b12-10+
InChIKeyMLGGAMSJCGARJH-ZRDIBKRKSA-N
XLogP5.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
1-chloro-11,11-dimethoxyundec-4-ene
CID 165174939
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
(Z)-1-bromo-18,18-dimethoxyoctadec-3-ene
CID 163205986
(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
CID 163205542
(Z)-1-chloro-9,9-dimethoxynon-3-ene
CID 163205549
(E,14R)-1,1-dimethoxy-14-methylhexadec-8-ene
CID 6450378
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(3E)-17,17-dimethoxyheptadeca-1,3-diene
CID 163205429
(3Z)-10,10-dimethoxydeca-1,3-diene
CID 163205940
15,15-dimethoxypentadeca-3,5-diene
CID 168861653
(3E)-13,13-dimethoxytrideca-1,3-diene
CID 13111838

Frequently Asked Questions

What is the IUPAC name of (E)-1-iodo-15,15-dimethoxypentadec-3-ene?
The IUPAC name of (E)-1-iodo-15,15-dimethoxypentadec-3-ene (CID 163205538) is (E)-1-iodo-15,15-dimethoxypentadec-3-ene.
What is the SMILES notation for (E)-1-iodo-15,15-dimethoxypentadec-3-ene?
The canonical SMILES for (E)-1-iodo-15,15-dimethoxypentadec-3-ene is COC(CCCCCCCCCC/C=C/CCI)OC.
What is the InChIKey of (E)-1-iodo-15,15-dimethoxypentadec-3-ene?
The InChIKey is MLGGAMSJCGARJH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H33IO2/c1-19-17(20-2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h10,12,17H,3-9,11,13-16H2,1-2H3/b12-10+.
What are the key properties of (E)-1-iodo-15,15-dimethoxypentadec-3-ene?
(E)-1-iodo-15,15-dimethoxypentadec-3-ene has a molecular weight of 396.35 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-iodo-15,15-dimethoxypentadec-3-ene is sourced from PubChem (CID 163205538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).