4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene

C26H44 — CID 90915561

IUPAC4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene
SMILESC=CCC(CC)=C(C)C(C#CC(C)=CC)CCCCC(C)C(C)CCC
InChIInChI=1S/C26H44/c1-9-15-22(6)23(7)17-13-14-18-26(20-19-21(5)11-3)24(8)25(12-4)16-10-2/h10-11,22-23,26H,2,9,12-18H2,1,3-8H3
InChIKeyGHEQPMGNSZBDPB-UHFFFAOYSA-N
MW356.64 g/mol
LogP8.51
Rot. Bonds12

About 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene

4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene (PubChem CID 90915561) has the molecular formula C26H44 and a molecular weight of 356.64 g/mol. Its IUPAC name is 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene.

Molecular Properties

Compound Name4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene
PubChem CID90915561
Molecular FormulaC26H44
Molecular Weight356.64 g/mol
Exact Mass356.34
IUPAC Name4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene
SMILESC=CCC(CC)=C(C)C(C#CC(C)=CC)CCCCC(C)C(C)CCC
InChIInChI=1S/C26H44/c1-9-15-22(6)23(7)17-13-14-18-26(20-19-21(5)11-3)24(8)25(12-4)16-10-2/h10-11,22-23,26H,2,9,12-18H2,1,3-8H3
InChIKeyGHEQPMGNSZBDPB-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene?
The IUPAC name of 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene (CID 90915561) is 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene.
What is the SMILES notation for 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene?
The canonical SMILES for 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene is C=CCC(CC)=C(C)C(C#CC(C)=CC)CCCCC(C)C(C)CCC.
What is the InChIKey of 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene?
The InChIKey is GHEQPMGNSZBDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44/c1-9-15-22(6)23(7)17-13-14-18-26(20-19-21(5)11-3)24(8)25(12-4)16-10-2/h10-11,22-23,26H,2,9,12-18H2,1,3-8H3.
What are the key properties of 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene?
4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene has a molecular weight of 356.64 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,11,12-trimethyl-6-(3-methylpent-3-en-1-ynyl)pentadeca-1,4-diene is sourced from PubChem (CID 90915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).