ethane;naphthalen-1-ol;propane;pyren-4-ol

C36H46O2 — CID 158872339

IUPACethane;naphthalen-1-ol;propane;pyren-4-ol
SMILESCC.CC.CCC.CCC.Oc1cc2cccc3ccc4cccc1c4c32.Oc1cccc2ccccc12
InChIInChI=1S/C16H10O.C10H8O.2C3H8.2C2H6/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12;11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-2;2*1-2/h1-9,17H;1-7,11H;2*3H2,1-2H3;2*1-2H3
InChIKeyJBZQRUYTGOBYLL-UHFFFAOYSA-N
MW510.76 g/mol
LogP11.72
Rot. Bonds

About ethane;naphthalen-1-ol;propane;pyren-4-ol

ethane;naphthalen-1-ol;propane;pyren-4-ol (PubChem CID 158872339) has the molecular formula C36H46O2 and a molecular weight of 510.76 g/mol. Its IUPAC name is ethane;naphthalen-1-ol;propane;pyren-4-ol.

Molecular Properties

Compound Nameethane;naphthalen-1-ol;propane;pyren-4-ol
PubChem CID158872339
Molecular FormulaC36H46O2
Molecular Weight510.76 g/mol
Exact Mass510.35
IUPAC Nameethane;naphthalen-1-ol;propane;pyren-4-ol
SMILESCC.CC.CCC.CCC.Oc1cc2cccc3ccc4cccc1c4c32.Oc1cccc2ccccc12
InChIInChI=1S/C16H10O.C10H8O.2C3H8.2C2H6/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12;11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-2;2*1-2/h1-9,17H;1-7,11H;2*3H2,1-2H3;2*1-2H3
InChIKeyJBZQRUYTGOBYLL-UHFFFAOYSA-N
XLogP11.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 163642930
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CID 158772612
naphthalene;naphthalen-1-ol
CID 174561564
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CID 18400436
ethane;naphthalene-1,5-diol;propane
CID 161367010
hexahelicen-1-ol
CID 102137730
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
naphthalen-1-ol;zinc;hydrate
CID 175263139
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CID 21243627

Frequently Asked Questions

What is the IUPAC name of ethane;naphthalen-1-ol;propane;pyren-4-ol?
The IUPAC name of ethane;naphthalen-1-ol;propane;pyren-4-ol (CID 158872339) is ethane;naphthalen-1-ol;propane;pyren-4-ol.
What is the SMILES notation for ethane;naphthalen-1-ol;propane;pyren-4-ol?
The canonical SMILES for ethane;naphthalen-1-ol;propane;pyren-4-ol is CC.CC.CCC.CCC.Oc1cc2cccc3ccc4cccc1c4c32.Oc1cccc2ccccc12.
What is the InChIKey of ethane;naphthalen-1-ol;propane;pyren-4-ol?
The InChIKey is JBZQRUYTGOBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O.C10H8O.2C3H8.2C2H6/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12;11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-2;2*1-2/h1-9,17H;1-7,11H;2*3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;naphthalen-1-ol;propane;pyren-4-ol?
ethane;naphthalen-1-ol;propane;pyren-4-ol has a molecular weight of 510.76 g/mol, XLogP of 11.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;naphthalen-1-ol;propane;pyren-4-ol is sourced from PubChem (CID 158872339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).