ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene

C22H36O2 — CID 172627121

IUPACethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene
SMILESCC.CC.CC1=CCCC=C1OCCCCOc1ccccc1C
InChIInChI=1S/C18H24O2.2C2H6/c1-15-9-3-5-11-17(15)19-13-7-8-14-20-18-12-6-4-10-16(18)2;2*1-2/h3,5,9-12H,4,6-8,13-14H2,1-2H3;2*1-2H3
InChIKeyPUOXGTHBJKEZSF-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.85
Rot. Bonds7

About ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene

ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene (PubChem CID 172627121) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene.

Molecular Properties

Compound Nameethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene
PubChem CID172627121
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nameethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene
SMILESCC.CC.CC1=CCCC=C1OCCCCOc1ccccc1C
InChIInChI=1S/C18H24O2.2C2H6/c1-15-9-3-5-11-17(15)19-13-7-8-14-20-18-12-6-4-10-16(18)2;2*1-2/h3,5,9-12H,4,6-8,13-14H2,1-2H3;2*1-2H3
InChIKeyPUOXGTHBJKEZSF-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene?
The IUPAC name of ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene (CID 172627121) is ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene.
What is the SMILES notation for ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene?
The canonical SMILES for ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene is CC.CC.CC1=CCCC=C1OCCCCOc1ccccc1C.
What is the InChIKey of ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene?
The InChIKey is PUOXGTHBJKEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2.2C2H6/c1-15-9-3-5-11-17(15)19-13-7-8-14-20-18-12-6-4-10-16(18)2;2*1-2/h3,5,9-12H,4,6-8,13-14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene?
ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene has a molecular weight of 332.53 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[4-(6-methylcyclohexa-1,5-dien-1-yl)oxybutoxy]benzene is sourced from PubChem (CID 172627121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).