6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene

C21H29FO — CID 138700034

IUPAC6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCc1cc(C2CC2)c(OCC23CC(C)CC2CC(C)C3)cc1F
InChIInChI=1S/C21H29FO/c1-13-6-17-7-14(2)11-21(17,10-13)12-23-20-9-19(22)15(3)8-18(20)16-4-5-16/h8-9,13-14,16-17H,4-7,10-12H2,1-3H3
InChIKeyDQRHYNYNDVHICR-UHFFFAOYSA-N
MW316.46 g/mol
LogP5.85
Rot. Bonds4

About 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene

6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene (PubChem CID 138700034) has the molecular formula C21H29FO and a molecular weight of 316.46 g/mol. Its IUPAC name is 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene.

Molecular Properties

Compound Name6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
PubChem CID138700034
Molecular FormulaC21H29FO
Molecular Weight316.46 g/mol
Exact Mass316.22
IUPAC Name6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCc1cc(C2CC2)c(OCC23CC(C)CC2CC(C)C3)cc1F
InChIInChI=1S/C21H29FO/c1-13-6-17-7-14(2)11-21(17,10-13)12-23-20-9-19(22)15(3)8-18(20)16-4-5-16/h8-9,13-14,16-17H,4-7,10-12H2,1-3H3
InChIKeyDQRHYNYNDVHICR-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The IUPAC name of 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene (CID 138700034) is 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene.
What is the SMILES notation for 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The canonical SMILES for 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene is Cc1cc(C2CC2)c(OCC23CC(C)CC2CC(C)C3)cc1F.
What is the InChIKey of 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The InChIKey is DQRHYNYNDVHICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO/c1-13-6-17-7-14(2)11-21(17,10-13)12-23-20-9-19(22)15(3)8-18(20)16-4-5-16/h8-9,13-14,16-17H,4-7,10-12H2,1-3H3.
What are the key properties of 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene?
6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene has a molecular weight of 316.46 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene is sourced from PubChem (CID 138700034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).