1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene

C16H22 — CID 10889267

IUPAC1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene
SMILESCC1=CC([C@@H](C)[C@@H](C)C2=CCC(C)=C2)=CC1
InChIInChI=1S/C16H22/c1-11-5-7-15(9-11)13(3)14(4)16-8-6-12(2)10-16/h7-10,13-14H,5-6H2,1-4H3/t13-,14+
InChIKeyLQHBDYKSSDQVQD-OKILXGFUSA-N
MW214.35 g/mol
LogP4.81
Rot. Bonds3

About 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene

1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene (PubChem CID 10889267) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene
PubChem CID10889267
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene
SMILESCC1=CC([C@@H](C)[C@@H](C)C2=CCC(C)=C2)=CC1
InChIInChI=1S/C16H22/c1-11-5-7-15(9-11)13(3)14(4)16-8-6-12(2)10-16/h7-10,13-14H,5-6H2,1-4H3/t13-,14+
InChIKeyLQHBDYKSSDQVQD-OKILXGFUSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene?
The IUPAC name of 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene (CID 10889267) is 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene.
What is the SMILES notation for 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene?
The canonical SMILES for 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene is CC1=CC([C@@H](C)[C@@H](C)C2=CCC(C)=C2)=CC1.
What is the InChIKey of 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene?
The InChIKey is LQHBDYKSSDQVQD-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22/c1-11-5-7-15(9-11)13(3)14(4)16-8-6-12(2)10-16/h7-10,13-14H,5-6H2,1-4H3/t13-,14+.
What are the key properties of 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene?
1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene has a molecular weight of 214.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S,3R)-3-(4-methylcyclopenta-1,4-dien-1-yl)butan-2-yl]cyclopenta-1,3-diene is sourced from PubChem (CID 10889267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).