1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene

C30H40 — CID 22969604

IUPAC1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene
SMILESCC(C)(C)CC(CC(c1ccc(CC2C=CC=C2)cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H40/c1-29(2,3)22-27(25-14-8-7-9-15-25)21-28(30(4,5)6)26-18-16-24(17-19-26)20-23-12-10-11-13-23/h7-19,23,27-28H,20-22H2,1-6H3
InChIKeyFKHDQHKISNMQAG-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.71
Rot. Bonds7

About 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene

1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene (PubChem CID 22969604) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene.

Molecular Properties

Compound Name1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene
PubChem CID22969604
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene
SMILESCC(C)(C)CC(CC(c1ccc(CC2C=CC=C2)cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H40/c1-29(2,3)22-27(25-14-8-7-9-15-25)21-28(30(4,5)6)26-18-16-24(17-19-26)20-23-12-10-11-13-23/h7-19,23,27-28H,20-22H2,1-6H3
InChIKeyFKHDQHKISNMQAG-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene?
The IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene (CID 22969604) is 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene.
What is the SMILES notation for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene?
The canonical SMILES for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene is CC(C)(C)CC(CC(c1ccc(CC2C=CC=C2)cc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene?
The InChIKey is FKHDQHKISNMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40/c1-29(2,3)22-27(25-14-8-7-9-15-25)21-28(30(4,5)6)26-18-16-24(17-19-26)20-23-12-10-11-13-23/h7-19,23,27-28H,20-22H2,1-6H3.
What are the key properties of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene?
1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene has a molecular weight of 400.65 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-(2,2,7,7-tetramethyl-5-phenyloctan-3-yl)benzene is sourced from PubChem (CID 22969604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).