ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne

C36H62 — CID 145280434

IUPACethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne
SMILESC.C.C.C.CC.CC.CC.CCC.CCCc1ccc2c(c1)C1C#CC/C=C\C=C/1c1ccccc1-2
InChIInChI=1S/C23H20.C3H8.3C2H6.4CH4/c1-2-9-17-14-15-22-20-13-8-7-12-18(20)19-10-5-3-4-6-11-21(19)23(22)16-17;1-3-2;3*1-2;;;;/h3,5,7-8,10,12-16,21H,2,4,9H2,1H3;3H2,1-2H3;3*1-2H3;4*1H4/b5-3-,19-10-;;;;;;;;
InChIKeyROHJHLCGGXUIKZ-VBEZTIFRSA-N
MW494.89 g/mol
LogP12.79
Rot. Bonds2

About ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne

ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne (PubChem CID 145280434) has the molecular formula C36H62 and a molecular weight of 494.89 g/mol. Its IUPAC name is ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne.

Molecular Properties

Compound Nameethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne
PubChem CID145280434
Molecular FormulaC36H62
Molecular Weight494.89 g/mol
Exact Mass494.49
IUPAC Nameethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne
SMILESC.C.C.C.CC.CC.CC.CCC.CCCc1ccc2c(c1)C1C#CC/C=C\C=C/1c1ccccc1-2
InChIInChI=1S/C23H20.C3H8.3C2H6.4CH4/c1-2-9-17-14-15-22-20-13-8-7-12-18(20)19-10-5-3-4-6-11-21(19)23(22)16-17;1-3-2;3*1-2;;;;/h3,5,7-8,10,12-16,21H,2,4,9H2,1H3;3H2,1-2H3;3*1-2H3;4*1H4/b5-3-,19-10-;;;;;;;;
InChIKeyROHJHLCGGXUIKZ-VBEZTIFRSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne with MolForge

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Related Compounds

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2-propylanthracene-9,10-dione
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2-propyl-9H-thioxanthene-9-carbaldehyde
CID 175323536
2,7-dipropyl-9,10-dihydrophenanthrene
CID 159085021
3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62736189
9-(3,4-dimethylphenyl)-5-propyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673439
2-cyclopentyl-4-propylphenol
CID 70792894
2-cyclopenta-1,3-dien-1-yl-9-propyl-9H-fluorene
CID 90787993
2-cyclohexyl-1-ethyl-4-propylbenzene
CID 154394509
2-(4-methylcyclohexyl)-4-pentyl-1-phenylbenzene
CID 175040539
2-ethyl-1-phenyl-4-propylbenzene
CID 123533420
9-cyclopenta-1,3-dien-1-yl-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673307

Frequently Asked Questions

What is the IUPAC name of ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne?
The IUPAC name of ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne (CID 145280434) is ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne.
What is the SMILES notation for ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne?
The canonical SMILES for ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne is C.C.C.C.CC.CC.CC.CCC.CCCc1ccc2c(c1)C1C#CC/C=C\C=C/1c1ccccc1-2.
What is the InChIKey of ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne?
The InChIKey is ROHJHLCGGXUIKZ-VBEZTIFRSA-N. The full InChI is InChI=1S/C23H20.C3H8.3C2H6.4CH4/c1-2-9-17-14-15-22-20-13-8-7-12-18(20)19-10-5-3-4-6-11-21(19)23(22)16-17;1-3-2;3*1-2;;;;/h3,5,7-8,10,12-16,21H,2,4,9H2,1H3;3H2,1-2H3;3*1-2H3;4*1H4/b5-3-,19-10-;;;;;;;;.
What are the key properties of ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne?
ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne has a molecular weight of 494.89 g/mol, XLogP of 12.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;propane;(1E,18Z)-11-propyltetracyclo[12.6.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,18-octaen-15-yne is sourced from PubChem (CID 145280434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).