[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate

C27H45IO5 — CID 22966956

IUPAC[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate
SMILESC=CCC(OC(=O)CC(OC)C(C)(C)C(=O)C(C)C(OC)C(C)CCC/C=C/C)/C(C)=C/I
InChIInChI=1S/C27H45IO5/c1-10-12-13-14-16-19(3)25(32-9)21(5)26(30)27(6,7)23(31-8)17-24(29)33-22(15-11-2)20(4)18-28/h10-12,18-19,21-23,25H,2,13-17H2,1,3-9H3/b12-10+,20-18+
InChIKeyWNVDJNVNIKGCOH-QPFNBDDSSA-N
MW576.56 g/mol
LogP6.85
Rot. Bonds17

About [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate

[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate (PubChem CID 22966956) has the molecular formula C27H45IO5 and a molecular weight of 576.56 g/mol. Its IUPAC name is [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate.

Molecular Properties

Compound Name[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate
PubChem CID22966956
Molecular FormulaC27H45IO5
Molecular Weight576.56 g/mol
Exact Mass576.23
IUPAC Name[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate
SMILESC=CCC(OC(=O)CC(OC)C(C)(C)C(=O)C(C)C(OC)C(C)CCC/C=C/C)/C(C)=C/I
InChIInChI=1S/C27H45IO5/c1-10-12-13-14-16-19(3)25(32-9)21(5)26(30)27(6,7)23(31-8)17-24(29)33-22(15-11-2)20(4)18-28/h10-12,18-19,21-23,25H,2,13-17H2,1,3-9H3/b12-10+,20-18+
InChIKeyWNVDJNVNIKGCOH-QPFNBDDSSA-N
XLogP6.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate?
The IUPAC name of [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate (CID 22966956) is [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate.
What is the SMILES notation for [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate?
The canonical SMILES for [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate is C=CCC(OC(=O)CC(OC)C(C)(C)C(=O)C(C)C(OC)C(C)CCC/C=C/C)/C(C)=C/I.
What is the InChIKey of [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate?
The InChIKey is WNVDJNVNIKGCOH-QPFNBDDSSA-N. The full InChI is InChI=1S/C27H45IO5/c1-10-12-13-14-16-19(3)25(32-9)21(5)26(30)27(6,7)23(31-8)17-24(29)33-22(15-11-2)20(4)18-28/h10-12,18-19,21-23,25H,2,13-17H2,1,3-9H3/b12-10+,20-18+.
What are the key properties of [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate?
[(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate has a molecular weight of 576.56 g/mol, XLogP of 6.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-iodo-2-methylhexa-1,5-dien-3-yl] (E)-3,7-dimethoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoate is sourced from PubChem (CID 22966956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).