4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene

C21H24 — CID 5248496

IUPAC4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene
SMILESCC1(C)c2ccccc2C(c2ccccc2)C2CCCC21
InChIInChI=1S/C21H24/c1-21(2)18-13-7-6-11-16(18)20(15-9-4-3-5-10-15)17-12-8-14-19(17)21/h3-7,9-11,13,17,19-20H,8,12,14H2,1-2H3
InChIKeyUFFVURZSJYNVOM-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.53
Rot. Bonds1

About 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene

4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene (PubChem CID 5248496) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene.

Molecular Properties

Compound Name4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene
PubChem CID5248496
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene
SMILESCC1(C)c2ccccc2C(c2ccccc2)C2CCCC21
InChIInChI=1S/C21H24/c1-21(2)18-13-7-6-11-16(18)20(15-9-4-3-5-10-15)17-12-8-14-19(17)21/h3-7,9-11,13,17,19-20H,8,12,14H2,1-2H3
InChIKeyUFFVURZSJYNVOM-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene?
The IUPAC name of 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene (CID 5248496) is 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene.
What is the SMILES notation for 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene?
The canonical SMILES for 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene is CC1(C)c2ccccc2C(c2ccccc2)C2CCCC21.
What is the InChIKey of 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene?
The InChIKey is UFFVURZSJYNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-21(2)18-13-7-6-11-16(18)20(15-9-4-3-5-10-15)17-12-8-14-19(17)21/h3-7,9-11,13,17,19-20H,8,12,14H2,1-2H3.
What are the key properties of 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene?
4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene has a molecular weight of 276.42 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-9-phenyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalene is sourced from PubChem (CID 5248496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).