1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane

C25H32O2 — CID 90890682

IUPAC1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane
SMILESCOCOc1ccc(C2C=CC(C)=CC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32O2/c1-17-3-5-21(6-4-17)22-7-8-24(27-16-26-2)23(12-22)25-13-18-9-19(14-25)11-20(10-18)15-25/h3-5,7-8,12,18-21H,6,9-11,13-16H2,1-2H3
InChIKeyPWZJSOPOTUIPOP-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.13
Rot. Bonds5

About 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane

1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane (PubChem CID 90890682) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane.

Molecular Properties

Compound Name1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane
PubChem CID90890682
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane
SMILESCOCOc1ccc(C2C=CC(C)=CC2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32O2/c1-17-3-5-21(6-4-17)22-7-8-24(27-16-26-2)23(12-22)25-13-18-9-19(14-25)11-20(10-18)15-25/h3-5,7-8,12,18-21H,6,9-11,13-16H2,1-2H3
InChIKeyPWZJSOPOTUIPOP-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane?
The IUPAC name of 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane (CID 90890682) is 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane.
What is the SMILES notation for 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane?
The canonical SMILES for 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane is COCOc1ccc(C2C=CC(C)=CC2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane?
The InChIKey is PWZJSOPOTUIPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-17-3-5-21(6-4-17)22-7-8-24(27-16-26-2)23(12-22)25-13-18-9-19(14-25)11-20(10-18)15-25/h3-5,7-8,12,18-21H,6,9-11,13-16H2,1-2H3.
What are the key properties of 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane?
1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane has a molecular weight of 364.53 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethoxy)-5-(4-methylcyclohexa-2,4-dien-1-yl)phenyl]adamantane is sourced from PubChem (CID 90890682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).