4-(1-butoxyethenyl)-7-iododecan-5-one

C16H29IO2 — CID 151380914

IUPAC4-(1-butoxyethenyl)-7-iododecan-5-one
SMILESC=C(OCCCC)C(CCC)C(=O)CC(I)CCC
InChIInChI=1S/C16H29IO2/c1-5-8-11-19-13(4)15(10-7-3)16(18)12-14(17)9-6-2/h14-15H,4-12H2,1-3H3
InChIKeyOSJUWHIODUNWSG-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.30
Rot. Bonds12

About 4-(1-butoxyethenyl)-7-iododecan-5-one

4-(1-butoxyethenyl)-7-iododecan-5-one (PubChem CID 151380914) has the molecular formula C16H29IO2 and a molecular weight of 380.31 g/mol. Its IUPAC name is 4-(1-butoxyethenyl)-7-iododecan-5-one.

Molecular Properties

Compound Name4-(1-butoxyethenyl)-7-iododecan-5-one
PubChem CID151380914
Molecular FormulaC16H29IO2
Molecular Weight380.31 g/mol
Exact Mass380.12
IUPAC Name4-(1-butoxyethenyl)-7-iododecan-5-one
SMILESC=C(OCCCC)C(CCC)C(=O)CC(I)CCC
InChIInChI=1S/C16H29IO2/c1-5-8-11-19-13(4)15(10-7-3)16(18)12-14(17)9-6-2/h14-15H,4-12H2,1-3H3
InChIKeyOSJUWHIODUNWSG-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(1-butoxyethenyl)-7-iododecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-amino-2-iodopropanoate
CID 166968304
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
magnesium;dibutyl carbonate;hydride
CID 174500135
CID 159701402
CID 159701402
butyl 2-hydroxyprop-2-enoate
CID 18317140
butyl 2-butylhexanoate;stannane
CID 172996715
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
CID 165353919
butyl 2-methylprop-2-enoate;methane
CID 159646333
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
butyl 2-iodo-2-methylpropanoate
CID 87865989
N-hydroxy-3-iodohexanamide
CID 91113859
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of 4-(1-butoxyethenyl)-7-iododecan-5-one?
The IUPAC name of 4-(1-butoxyethenyl)-7-iododecan-5-one (CID 151380914) is 4-(1-butoxyethenyl)-7-iododecan-5-one.
What is the SMILES notation for 4-(1-butoxyethenyl)-7-iododecan-5-one?
The canonical SMILES for 4-(1-butoxyethenyl)-7-iododecan-5-one is C=C(OCCCC)C(CCC)C(=O)CC(I)CCC.
What is the InChIKey of 4-(1-butoxyethenyl)-7-iododecan-5-one?
The InChIKey is OSJUWHIODUNWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO2/c1-5-8-11-19-13(4)15(10-7-3)16(18)12-14(17)9-6-2/h14-15H,4-12H2,1-3H3.
What are the key properties of 4-(1-butoxyethenyl)-7-iododecan-5-one?
4-(1-butoxyethenyl)-7-iododecan-5-one has a molecular weight of 380.31 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butoxyethenyl)-7-iododecan-5-one is sourced from PubChem (CID 151380914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).