1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene

C25H36 — CID 144712628

IUPAC1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene
SMILESC=C(C)C(C)=C(C)C.CC1=C(c2c(C)c(C)c(C)c(C)c2C)C=CC1
InChIInChI=1S/C17H22.C8H14/c1-10-8-7-9-16(10)17-14(5)12(3)11(2)13(4)15(17)6;1-6(2)8(5)7(3)4/h7,9H,8H2,1-6H3;1H2,2-5H3
InChIKeyDUVAGRQLDDNVSR-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.88
Rot. Bonds2

About 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene

1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene (PubChem CID 144712628) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene
PubChem CID144712628
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene
SMILESC=C(C)C(C)=C(C)C.CC1=C(c2c(C)c(C)c(C)c(C)c2C)C=CC1
InChIInChI=1S/C17H22.C8H14/c1-10-8-7-9-16(10)17-14(5)12(3)11(2)13(4)15(17)6;1-6(2)8(5)7(3)4/h7,9H,8H2,1-6H3;1H2,2-5H3
InChIKeyDUVAGRQLDDNVSR-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene
CID 144712629
1-methyl-2-(2-methylprop-2-enyl)cyclopenta-1,3-diene
CID 54440744
1-methyl-2-propan-2-ylcyclopenta-1,3-diene
CID 12500117
1,2-dimethylcyclopenta-1,3-diene;zirconium
CID 174666436
sodium;1,2-dimethylcyclopenta-1,3-diene;hydride
CID 173341560
1-methyl-2-(3-methylpent-1-en-3-yl)cyclopenta-1,3-diene
CID 144803270
trimethyl-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]silane
CID 67579559
2-(3-ethylhexan-3-yl)-1-methylcyclopenta-1,3-diene
CID 143498372
heptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),4,9,11(15),12,17,19(23),20-nonaene
CID 58130571
1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene
CID 157259887
1,2,3,4,5-pentamethyl-6-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)phenyl]phenyl]benzene
CID 145429848
N,2-dimethylcyclopenta-1,4-dien-1-amine;ethane
CID 123802407

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene (CID 144712628) is 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene is C=C(C)C(C)=C(C)C.CC1=C(c2c(C)c(C)c(C)c(C)c2C)C=CC1.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene?
The InChIKey is DUVAGRQLDDNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22.C8H14/c1-10-8-7-9-16(10)17-14(5)12(3)11(2)13(4)15(17)6;1-6(2)8(5)7(3)4/h7,9H,8H2,1-6H3;1H2,2-5H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene?
1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene has a molecular weight of 336.56 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-(2-methylcyclopenta-1,4-dien-1-yl)benzene;2,3,4-trimethylpenta-1,3-diene is sourced from PubChem (CID 144712628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).