cumene;2-methoxyethoxybenzene;2-phenoxyethanol

C35H46O4 — CID 160957770

IUPACcumene;2-methoxyethoxybenzene;2-phenoxyethanol
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.COCCOc1ccccc1.OCCOc1ccccc1
InChIInChI=1S/C9H12O2.2C9H12.C8H10O2/c1-10-7-8-11-9-5-3-2-4-6-9;2*1-8(2)9-6-4-3-5-7-9;9-6-7-10-8-4-2-1-3-5-8/h2-6H,7-8H2,1H3;2*3-8H,1-2H3;1-5,9H,6-7H2
InChIKeySWPQGECDOLYTLK-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.39
Rot. Bonds9

About cumene;2-methoxyethoxybenzene;2-phenoxyethanol

cumene;2-methoxyethoxybenzene;2-phenoxyethanol (PubChem CID 160957770) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is cumene;2-methoxyethoxybenzene;2-phenoxyethanol.

Molecular Properties

Compound Namecumene;2-methoxyethoxybenzene;2-phenoxyethanol
PubChem CID160957770
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Namecumene;2-methoxyethoxybenzene;2-phenoxyethanol
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.COCCOc1ccccc1.OCCOc1ccccc1
InChIInChI=1S/C9H12O2.2C9H12.C8H10O2/c1-10-7-8-11-9-5-3-2-4-6-9;2*1-8(2)9-6-4-3-5-7-9;9-6-7-10-8-4-2-1-3-5-8/h2-6H,7-8H2,1H3;2*3-8H,1-2H3;1-5,9H,6-7H2
InChIKeySWPQGECDOLYTLK-UHFFFAOYSA-N
XLogP8.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123989591
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 160847219
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
cumene;2-(2-fluoroethoxy)ethanol
CID 142309026
2-(2-phenoxyethoxy)ethanol
CID 7715
4-(2-phenoxyethoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4952843
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140

Frequently Asked Questions

What is the IUPAC name of cumene;2-methoxyethoxybenzene;2-phenoxyethanol?
The IUPAC name of cumene;2-methoxyethoxybenzene;2-phenoxyethanol (CID 160957770) is cumene;2-methoxyethoxybenzene;2-phenoxyethanol.
What is the SMILES notation for cumene;2-methoxyethoxybenzene;2-phenoxyethanol?
The canonical SMILES for cumene;2-methoxyethoxybenzene;2-phenoxyethanol is CC(C)c1ccccc1.CC(C)c1ccccc1.COCCOc1ccccc1.OCCOc1ccccc1.
What is the InChIKey of cumene;2-methoxyethoxybenzene;2-phenoxyethanol?
The InChIKey is SWPQGECDOLYTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.2C9H12.C8H10O2/c1-10-7-8-11-9-5-3-2-4-6-9;2*1-8(2)9-6-4-3-5-7-9;9-6-7-10-8-4-2-1-3-5-8/h2-6H,7-8H2,1H3;2*3-8H,1-2H3;1-5,9H,6-7H2.
What are the key properties of cumene;2-methoxyethoxybenzene;2-phenoxyethanol?
cumene;2-methoxyethoxybenzene;2-phenoxyethanol has a molecular weight of 530.75 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-methoxyethoxybenzene;2-phenoxyethanol is sourced from PubChem (CID 160957770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).