ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)

C56H104O2 — CID 158522411

IUPACethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)
SMILESC1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.C=CCOc1ccccc1.C=CCOc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC
InChIInChI=1S/2C10H16.2C9H10O.2C3H8.6C2H6/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2-8-10-9-6-4-3-5-7-9;2*1-3-2;6*1-2/h2*7-10H,1-6H2;2*2-7H,1,8H2;2*3H2,1-2H3;6*1-2H3
InChIKeyHMJJXXHBSRORKP-UHFFFAOYSA-N
MW809.45 g/mol
LogP19.16
Rot. Bonds6

About ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)

ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 158522411) has the molecular formula C56H104O2 and a molecular weight of 809.45 g/mol. Its IUPAC name is ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Nameethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)
PubChem CID158522411
Molecular FormulaC56H104O2
Molecular Weight809.45 g/mol
Exact Mass808.80
IUPAC Nameethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)
SMILESC1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.C=CCOc1ccccc1.C=CCOc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC
InChIInChI=1S/2C10H16.2C9H10O.2C3H8.6C2H6/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2-8-10-9-6-4-3-5-7-9;2*1-3-2;6*1-2/h2*7-10H,1-6H2;2*2-7H,1,8H2;2*3H2,1-2H3;6*1-2H3
InChIKeyHMJJXXHBSRORKP-UHFFFAOYSA-N
XLogP19.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.45
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;phenol;propane;tricyclo[5.2.1.02,6]decane
CID 158010646
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 162107477
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 158300388
methylcyclohexane;prop-2-enoxybenzene
CID 144583061
CID 174846151
CID 174846151
ethane;methane;2-(phenoxymethyl)oxirane;2-(2-phenylethyl)oxirane;tricyclo[5.2.1.02,6]decane
CID 167678538
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
CID 158122211
phosphoric acid;prop-2-enoxybenzene
CID 66665136
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867457
8-(1-phenoxypropan-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 71174950
ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
CID 157439447

Frequently Asked Questions

What is the IUPAC name of ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane) (CID 158522411) is ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane) is C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.C=CCOc1ccccc1.C=CCOc1ccccc1.CC.CC.CC.CC.CC.CC.CCC.CCC.
What is the InChIKey of ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is HMJJXXHBSRORKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.2C9H10O.2C3H8.6C2H6/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;2*1-2-8-10-9-6-4-3-5-7-9;2*1-3-2;6*1-2/h2*7-10H,1-6H2;2*2-7H,1,8H2;2*3H2,1-2H3;6*1-2H3.
What are the key properties of ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane)?
ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 809.45 g/mol, XLogP of 19.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;bis(prop-2-enoxybenzene);bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 158522411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).