benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene

C61H94 — CID 158031440

IUPACbenzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene
SMILESC=CC.C=CCc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/2C13H12.C9H10.C8H10.C3H8.C3H6.6C2H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-2-8-6-4-3-5-7-8;2*1-3-2;6*1-2/h2*1-10H,11H2;2-5,7-8H,1,6H2;3-7H,2H2,1H3;3H2,1-2H3;3H,1H2,2H3;6*1-2H3
InChIKeyFHFMMUIVDFPOIO-UHFFFAOYSA-N
MW827.42 g/mol
LogP19.98
Rot. Bonds7

About benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene

benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene (PubChem CID 158031440) has the molecular formula C61H94 and a molecular weight of 827.42 g/mol. Its IUPAC name is benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene.

Molecular Properties

Compound Namebenzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene
PubChem CID158031440
Molecular FormulaC61H94
Molecular Weight827.42 g/mol
Exact Mass826.74
IUPAC Namebenzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene
SMILESC=CC.C=CCc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/2C13H12.C9H10.C8H10.C3H8.C3H6.6C2H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-2-8-6-4-3-5-7-8;2*1-3-2;6*1-2/h2*1-10H,11H2;2-5,7-8H,1,6H2;3-7H,2H2,1H3;3H2,1-2H3;3H,1H2,2H3;6*1-2H3
InChIKeyFHFMMUIVDFPOIO-UHFFFAOYSA-N
XLogP19.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.42
LogP ≤ 519.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylbenzene
CID 159998516
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
CID 173215164
CID 173215164
ethane;ethylbenzene;propane
CID 91199618
pentane;prop-2-enylbenzene
CID 90884247
1-benzyl-4-ethylbenzene;methane
CID 144571765
ethane;ethylbenzene
CID 90887003
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
propan-2-amine;prop-2-enylbenzene
CID 66809896
but-2-enylbenzene;ethylbenzene
CID 162289742
ethylbenzene;propane;hydroiodide
CID 142182216

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene?
The IUPAC name of benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene (CID 158031440) is benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene.
What is the SMILES notation for benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene?
The canonical SMILES for benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene is C=CC.C=CCc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCc1ccccc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene?
The InChIKey is FHFMMUIVDFPOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12.C9H10.C8H10.C3H8.C3H6.6C2H6/c2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-9-7-4-3-5-8-9;1-2-8-6-4-3-5-7-8;2*1-3-2;6*1-2/h2*1-10H,11H2;2-5,7-8H,1,6H2;3-7H,2H2,1H3;3H2,1-2H3;3H,1H2,2H3;6*1-2H3.
What are the key properties of benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene?
benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene has a molecular weight of 827.42 g/mol, XLogP of 19.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;ethylbenzene;propane;prop-1-ene;prop-2-enylbenzene is sourced from PubChem (CID 158031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).