1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene

C20H28O2 — CID 139965018

IUPAC1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene
SMILESCOc1cc(CCC2=CC(C)=CC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C20H28O2/c1-14-7-8-15(11-14)9-10-16-12-17(21-5)13-18(19(16)22-6)20(2,3)4/h7,11-13H,8-10H2,1-6H3
InChIKeyJRAAPNALUQFZRP-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.21
Rot. Bonds5

About 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene

1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene (PubChem CID 139965018) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene
PubChem CID139965018
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene
SMILESCOc1cc(CCC2=CC(C)=CC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C20H28O2/c1-14-7-8-15(11-14)9-10-16-12-17(21-5)13-18(19(16)22-6)20(2,3)4/h7,11-13H,8-10H2,1-6H3
InChIKeyJRAAPNALUQFZRP-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[2-methoxy-5-methyl-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]phenyl]-dimethylsilane
CID 139964975
N-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]hydroxylamine
CID 117351391
(3-tert-butyl-2,5-dimethoxyphenyl)methyl-chloro-dimethylsilane
CID 139965190
1-[2-(3-tert-butyl-2,5-dimethoxyphenyl)ethyl]-1H-indene
CID 139965056
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-N-methylethanamine
CID 95452310
3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine
CID 117470959
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
1-tert-butyl-3-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2,5-dimethoxybenzene
CID 68743422
5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
CID 83943010
2-amino-2-(3-tert-butyl-2,5-dimethoxyphenyl)ethanol
CID 117386585
(3-tert-butyl-2,5-dimethoxyphenyl)-cyclopenta-1,3-dien-1-yl-diethylsilane
CID 68743959

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The IUPAC name of 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene (CID 139965018) is 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene.
What is the SMILES notation for 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The canonical SMILES for 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene is COc1cc(CCC2=CC(C)=CC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
The InChIKey is JRAAPNALUQFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-14-7-8-15(11-14)9-10-16-12-17(21-5)13-18(19(16)22-6)20(2,3)4/h7,11-13H,8-10H2,1-6H3.
What are the key properties of 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene?
1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene has a molecular weight of 300.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,5-dimethoxy-3-[2-(3-methylcyclopenta-1,3-dien-1-yl)ethyl]benzene is sourced from PubChem (CID 139965018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).