acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol

C37H32O4 — CID 162172917

IUPACacetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol
SMILESCC=O.COC.COc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H12O.C16H10O.C2H6O.C2H4O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-3-2;1-2-3/h2-10H,1H3;1-9,17H;1-2H3;2H,1H3
InChIKeyZOAHQVHCMSOENI-UHFFFAOYSA-N
MW540.66 g/mol
LogP9.35
Rot. Bonds1

About acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol

acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol (PubChem CID 162172917) has the molecular formula C37H32O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol.

Molecular Properties

Compound Nameacetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol
PubChem CID162172917
Molecular FormulaC37H32O4
Molecular Weight540.66 g/mol
Exact Mass540.23
IUPAC Nameacetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol
SMILESCC=O.COC.COc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H12O.C16H10O.C2H6O.C2H4O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-3-2;1-2-3/h2-10H,1H3;1-9,17H;1-2H3;2H,1H3
InChIKeyZOAHQVHCMSOENI-UHFFFAOYSA-N
XLogP9.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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perylene-1,10-diol
CID 139257662
5,12,19-trimethoxy-6,13,20-tri(pyren-1-yloxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 102312197
(1E)-9-ethyl-1-ethylidene-4-methoxyphenalene
CID 157289520
trimethyl(pyren-1-yloxy)silane
CID 14009442
6-(4-hydroxy-3-methoxyphenyl)naphthalen-1-ol
CID 56648216
6-(3,4-dimethoxyphenyl)naphthalen-1-ol
CID 56648124
6-methylpyren-1-ol
CID 59779494
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
5-methoxy-8-methylanthracen-1-ol
CID 19937082

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol?
The IUPAC name of acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol (CID 162172917) is acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol.
What is the SMILES notation for acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol?
The canonical SMILES for acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol is CC=O.COC.COc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol?
The InChIKey is ZOAHQVHCMSOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O.C16H10O.C2H6O.C2H4O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-3-2;1-2-3/h2-10H,1H3;1-9,17H;1-2H3;2H,1H3.
What are the key properties of acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol?
acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol has a molecular weight of 540.66 g/mol, XLogP of 9.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol is sourced from PubChem (CID 162172917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).