12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne

C49H78 — CID 141300026

IUPAC12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne
SMILESC#CC(C#CC#CCC=CCCCC)(C=CCCCCCCCC)C(C=CCCCCC)(C=CCCCCCC)C=CCCCCCCC
InChIInChI=1S/C49H78/c1-7-13-18-23-27-29-32-36-39-44-48(12-6,43-38-35-31-28-24-19-14-8-2)49(45-40-33-22-17-11-5,46-41-34-26-21-16-10-4)47-42-37-30-25-20-15-9-3/h6,23,27,38,40-43,45-47H,7-11,13-22,24-26,28-31,33-35,37H2,1-5H3
InChIKeyRMCKPFULHSMDQL-UHFFFAOYSA-N
MW667.16 g/mol
LogP15.62
Rot. Bonds31

About 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne

12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne (PubChem CID 141300026) has the molecular formula C49H78 and a molecular weight of 667.16 g/mol. Its IUPAC name is 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne.

Molecular Properties

Compound Name12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne
PubChem CID141300026
Molecular FormulaC49H78
Molecular Weight667.16 g/mol
Exact Mass666.61
IUPAC Name12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne
SMILESC#CC(C#CC#CCC=CCCCC)(C=CCCCCCCCC)C(C=CCCCCC)(C=CCCCCCC)C=CCCCCCCC
InChIInChI=1S/C49H78/c1-7-13-18-23-27-29-32-36-39-44-48(12-6,43-38-35-31-28-24-19-14-8-2)49(45-40-33-22-17-11-5,46-41-34-26-21-16-10-4)47-42-37-30-25-20-15-9-3/h6,23,27,38,40-43,45-47H,7-11,13-22,24-26,28-31,33-35,37H2,1-5H3
InChIKeyRMCKPFULHSMDQL-UHFFFAOYSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 515.62
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 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne with MolForge

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Related Compounds

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CID 59970598
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CID 90933147
9,9-Dimethylhexadec-7-en-1,15-diyne
CID 91107340
4-(4,5-Dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne
CID 91232409
7,7-Dimethylhexadec-9-en-5-yne
CID 123163341
9-Hexyl-6,8,9-trimethylhexadec-13-en-2-yne
CID 123234988
8-(5,10-Dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene
CID 123630915
(8Z,12Z)-10,11-dimethylicosa-8,12-dien-1,19-diyne
CID 140886931
17-Pentadec-2-enyl-17-tetradec-2-enyltritriaconta-14,18-diene
CID 141078376
(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene
CID 141121439
8-Hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne
CID 141274198
6-But-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne
CID 141370048

Frequently Asked Questions

What is the IUPAC name of 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne?
The IUPAC name of 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne (CID 141300026) is 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne.
What is the SMILES notation for 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne?
The canonical SMILES for 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne is C#CC(C#CC#CCC=CCCCC)(C=CCCCCCCCC)C(C=CCCCCC)(C=CCCCCCC)C=CCCCCCCC.
What is the InChIKey of 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne?
The InChIKey is RMCKPFULHSMDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78/c1-7-13-18-23-27-29-32-36-39-44-48(12-6,43-38-35-31-28-24-19-14-8-2)49(45-40-33-22-17-11-5,46-41-34-26-21-16-10-4)47-42-37-30-25-20-15-9-3/h6,23,27,38,40-43,45-47H,7-11,13-22,24-26,28-31,33-35,37H2,1-5H3.
What are the key properties of 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne?
12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne has a molecular weight of 667.16 g/mol, XLogP of 15.62, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethynyl-12-(9-hept-1-enyloctadeca-7,10-dien-9-yl)docosa-5,13-dien-8,10-diyne is sourced from PubChem (CID 141300026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).