(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene

C39H56 — CID 141121439

IUPAC(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene
SMILESC#CC(C#CC#CC)(/C1=C/CCCCCC1)C(C=CCCCCC)(C=CCCCCCC)C1=CCCCCC1
InChIInChI=1S/C39H56/c1-5-9-12-14-21-28-35-39(34-27-20-13-10-6-2,37-31-24-18-19-25-32-37)38(8-4,33-26-11-7-3)36-29-22-16-15-17-23-30-36/h4,27-29,31,34-35H,5-6,9-10,12-25,30,32H2,1-3H3/b34-27?,35-28?,36-29+
InChIKeyIYZNRFOBRMKFSV-ACCVJWKESA-N
MW524.88 g/mol
LogP11.45
Rot. Bonds14

About (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene

(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene (PubChem CID 141121439) has the molecular formula C39H56 and a molecular weight of 524.88 g/mol. Its IUPAC name is (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene.

Molecular Properties

Compound Name(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene
PubChem CID141121439
Molecular FormulaC39H56
Molecular Weight524.88 g/mol
Exact Mass524.44
IUPAC Name(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene
SMILESC#CC(C#CC#CC)(/C1=C/CCCCCC1)C(C=CCCCCC)(C=CCCCCCC)C1=CCCCCC1
InChIInChI=1S/C39H56/c1-5-9-12-14-21-28-35-39(34-27-20-13-10-6-2,37-31-24-18-19-25-32-37)38(8-4,33-26-11-7-3)36-29-22-16-15-17-23-30-36/h4,27-29,31,34-35H,5-6,9-10,12-25,30,32H2,1-3H3/b34-27?,35-28?,36-29+
InChIKeyIYZNRFOBRMKFSV-ACCVJWKESA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 511.45
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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Related Compounds

(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
CID 118730783
1,3,3-trimethyl-2-[(6E,9E,15Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-6,9,15-trien-1,17-diynyl]cyclohexa-1,4-diene
CID 16122548
1,3,3-trimethyl-2-[(2E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-2,7,17-trien-5,10,14-triynyl]cyclohexene
CID 140430637
1,3,3-trimethyl-2-[(2E,7E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-2,7,17-trien-5,10,13-triynyl]cyclohexene
CID 140430639
2-[(3E,7E)-3,7-dimethyldodeca-3,7-dien-11-ynyl]-1,3,3-trimethylcyclohexene
CID 134886637
(10S,11S,14E)-10-ethynyl-7,11,16-trimethylheptadeca-1,6,14-triene
CID 162400477
(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene
CID 162402731
(1Z,4Z)-6,6,7,7,8,8-hexabutylcycloocta-1,4-diene
CID 20400447
6,6,7,7,8,8-Hexabutylcycloocta-1,4-diene
CID 54287654
(5Z,9E)-9-ethylidene-5,6,7,7,8,8-hexamethyldodeca-5,11-dien-1-yne
CID 59970598
11-Hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene
CID 90769937
5-Ethylidene-7-ethynyl-11,11,17-trimethylnonadeca-1,3,15-triene
CID 90817193

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene?
The IUPAC name of (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene (CID 141121439) is (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene.
What is the SMILES notation for (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene?
The canonical SMILES for (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene is C#CC(C#CC#CC)(/C1=C/CCCCCC1)C(C=CCCCCC)(C=CCCCCCC)C1=CCCCCC1.
What is the InChIKey of (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene?
The InChIKey is IYZNRFOBRMKFSV-ACCVJWKESA-N. The full InChI is InChI=1S/C39H56/c1-5-9-12-14-21-28-35-39(34-27-20-13-10-6-2,37-31-24-18-19-25-32-37)38(8-4,33-26-11-7-3)36-29-22-16-15-17-23-30-36/h4,27-29,31,34-35H,5-6,9-10,12-25,30,32H2,1-3H3/b34-27?,35-28?,36-29+.
What are the key properties of (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene?
(1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene has a molecular weight of 524.88 g/mol, XLogP of 11.45, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[7-(cyclohepten-1-yl)-6-ethynyl-7-hept-1-enylpentadec-8-en-2,4-diyn-6-yl]cyclooctene is sourced from PubChem (CID 141121439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).