1,2,3-trimethylpentalene

C11H12 — CID 166793534

IUPAC1,2,3-trimethylpentalene
SMILESCC1=C(C)C(C)=C2C=CC=C12
InChIInChI=1S/C11H12/c1-7-8(2)10-5-4-6-11(10)9(7)3/h4-6H,1-3H3
InChIKeyCPBZUYDRCPKUGU-UHFFFAOYSA-N
MW144.22 g/mol
LogP3.15
Rot. Bonds

About 1,2,3-trimethylpentalene

1,2,3-trimethylpentalene (PubChem CID 166793534) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1,2,3-trimethylpentalene.

Molecular Properties

Compound Name1,2,3-trimethylpentalene
PubChem CID166793534
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name1,2,3-trimethylpentalene
SMILESCC1=C(C)C(C)=C2C=CC=C12
InChIInChI=1S/C11H12/c1-7-8(2)10-5-4-6-11(10)9(7)3/h4-6H,1-3H3
InChIKeyCPBZUYDRCPKUGU-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-dimethylpentalene-1-sulfonic acid
CID 175271351
(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
CID 164546607
(1Z,3Z,5Z,7Z)-1,2,3,4,5-pentamethylcycloocta-1,3,5,7-tetraene
CID 58519935
1,3-dimethyl-1H-cyclopenta[c]thiophene
CID 21095373
pentalene-1,3-diol
CID 175582324
8-methylcyclopenta[a]inden-4-olate
CID 134966336
1,2,3,4-tetramethylpentalene
CID 175349408
1,4-dimethylheptalene
CID 20818218
5-cyclopenta-2,4-dien-1-ylidene-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 11734602
(2-methylcyclopenta-2,4-dien-1-ylidene)methanol
CID 131740907
CID 10037465
CID 10037465
(3Z,5Z)-1,2,3,4-tetramethylcycloocta-1,3,5,7-tetraene
CID 173070981

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylpentalene?
The IUPAC name of 1,2,3-trimethylpentalene (CID 166793534) is 1,2,3-trimethylpentalene.
What is the SMILES notation for 1,2,3-trimethylpentalene?
The canonical SMILES for 1,2,3-trimethylpentalene is CC1=C(C)C(C)=C2C=CC=C12.
What is the InChIKey of 1,2,3-trimethylpentalene?
The InChIKey is CPBZUYDRCPKUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-7-8(2)10-5-4-6-11(10)9(7)3/h4-6H,1-3H3.
What are the key properties of 1,2,3-trimethylpentalene?
1,2,3-trimethylpentalene has a molecular weight of 144.22 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylpentalene is sourced from PubChem (CID 166793534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).