3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene

C22H34 — CID 15417058

IUPAC3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene
SMILESCC(C)C1=CC(C(C)(C)C(C)(C)C2=CCC(C(C)C)=C2)=CC1
InChIInChI=1S/C22H34/c1-15(2)17-9-11-19(13-17)21(5,6)22(7,8)20-12-10-18(14-20)16(3)4/h11-16H,9-10H2,1-8H3
InChIKeyAPGQKLDDBCQRPE-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.86
Rot. Bonds5

About 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene

3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene (PubChem CID 15417058) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Name3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene
PubChem CID15417058
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene
SMILESCC(C)C1=CC(C(C)(C)C(C)(C)C2=CCC(C(C)C)=C2)=CC1
InChIInChI=1S/C22H34/c1-15(2)17-9-11-19(13-17)21(5,6)22(7,8)20-12-10-18(14-20)16(3)4/h11-16H,9-10H2,1-8H3
InChIKeyAPGQKLDDBCQRPE-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene?
The IUPAC name of 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene (CID 15417058) is 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene is CC(C)C1=CC(C(C)(C)C(C)(C)C2=CCC(C(C)C)=C2)=CC1.
What is the InChIKey of 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene?
The InChIKey is APGQKLDDBCQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34/c1-15(2)17-9-11-19(13-17)21(5,6)22(7,8)20-12-10-18(14-20)16(3)4/h11-16H,9-10H2,1-8H3.
What are the key properties of 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene?
3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene has a molecular weight of 298.51 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 15417058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).