ethane;phenol;propane;tricyclo[5.2.1.02,6]decane

C46H74O4 — CID 158010646

IUPACethane;phenol;propane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C10H16.4C6H6O.2C3H8.3C2H6/c1-2-9-7-4-5-8(6-7)10(9)3-1;4*7-6-4-2-1-3-5-6;2*1-3-2;3*1-2/h7-10H,1-6H2;4*1-5,7H;2*3H2,1-2H3;3*1-2H3
InChIKeyFEVMTQFXJXHCIX-UHFFFAOYSA-N
MW691.09 g/mol
LogP14.31
Rot. Bonds

About ethane;phenol;propane;tricyclo[5.2.1.02,6]decane

ethane;phenol;propane;tricyclo[5.2.1.02,6]decane (PubChem CID 158010646) has the molecular formula C46H74O4 and a molecular weight of 691.09 g/mol. Its IUPAC name is ethane;phenol;propane;tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Nameethane;phenol;propane;tricyclo[5.2.1.02,6]decane
PubChem CID158010646
Molecular FormulaC46H74O4
Molecular Weight691.09 g/mol
Exact Mass690.56
IUPAC Nameethane;phenol;propane;tricyclo[5.2.1.02,6]decane
SMILESC1CC2C3CCC(C3)C2C1.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C10H16.4C6H6O.2C3H8.3C2H6/c1-2-9-7-4-5-8(6-7)10(9)3-1;4*7-6-4-2-1-3-5-6;2*1-3-2;3*1-2/h7-10H,1-6H2;4*1-5,7H;2*3H2,1-2H3;3*1-2H3
InChIKeyFEVMTQFXJXHCIX-UHFFFAOYSA-N
XLogP14.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 514.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;phenol;propane;tricyclo[5.2.1.02,6]decane?
The IUPAC name of ethane;phenol;propane;tricyclo[5.2.1.02,6]decane (CID 158010646) is ethane;phenol;propane;tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for ethane;phenol;propane;tricyclo[5.2.1.02,6]decane?
The canonical SMILES for ethane;phenol;propane;tricyclo[5.2.1.02,6]decane is C1CC2C3CCC(C3)C2C1.CC.CC.CC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of ethane;phenol;propane;tricyclo[5.2.1.02,6]decane?
The InChIKey is FEVMTQFXJXHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.4C6H6O.2C3H8.3C2H6/c1-2-9-7-4-5-8(6-7)10(9)3-1;4*7-6-4-2-1-3-5-6;2*1-3-2;3*1-2/h7-10H,1-6H2;4*1-5,7H;2*3H2,1-2H3;3*1-2H3.
What are the key properties of ethane;phenol;propane;tricyclo[5.2.1.02,6]decane?
ethane;phenol;propane;tricyclo[5.2.1.02,6]decane has a molecular weight of 691.09 g/mol, XLogP of 14.31, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenol;propane;tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158010646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).