(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene

C30H54 — CID 57079249

IUPAC(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene
SMILESCC#CC(CCCCCCC)C(C)C(CC)CC=CCC(CC)/C(=C\CCC)CC
InChIInChI=1S/C30H54/c1-8-14-16-17-18-25-30(21-10-3)26(7)27(11-4)23-19-20-24-29(13-6)28(12-5)22-15-9-2/h19-20,22,26-27,29-30H,8-9,11-18,23-25H2,1-7H3/b20-19?,28-22-
InChIKeyIFTGQWMCLVYVOV-WQEQWUHUSA-N
MW414.76 g/mol
LogP10.15
Rot. Bonds18

About (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene

(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene (PubChem CID 57079249) has the molecular formula C30H54 and a molecular weight of 414.76 g/mol. Its IUPAC name is (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene.

Molecular Properties

Compound Name(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene
PubChem CID57079249
Molecular FormulaC30H54
Molecular Weight414.76 g/mol
Exact Mass414.42
IUPAC Name(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene
SMILESCC#CC(CCCCCCC)C(C)C(CC)CC=CCC(CC)/C(=C\CCC)CC
InChIInChI=1S/C30H54/c1-8-14-16-17-18-25-30(21-10-3)26(7)27(11-4)23-19-20-24-29(13-6)28(12-5)22-15-9-2/h19-20,22,26-27,29-30H,8-9,11-18,23-25H2,1-7H3/b20-19?,28-22-
InChIKeyIFTGQWMCLVYVOV-WQEQWUHUSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene 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 (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene?
The IUPAC name of (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene (CID 57079249) is (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene.
What is the SMILES notation for (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene?
The canonical SMILES for (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene is CC#CC(CCCCCCC)C(C)C(CC)CC=CCC(CC)/C(=C\CCC)CC.
What is the InChIKey of (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene?
The InChIKey is IFTGQWMCLVYVOV-WQEQWUHUSA-N. The full InChI is InChI=1S/C30H54/c1-8-14-16-17-18-25-30(21-10-3)26(7)27(11-4)23-19-20-24-29(13-6)28(12-5)22-15-9-2/h19-20,22,26-27,29-30H,8-9,11-18,23-25H2,1-7H3/b20-19?,28-22-.
What are the key properties of (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene?
(4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene has a molecular weight of 414.76 g/mol, XLogP of 10.15, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5,6,11-triethyl-12-methyl-13-prop-1-ynylicosa-4,8-diene is sourced from PubChem (CID 57079249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).