5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C20H37FO — CID 139315654

IUPAC5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)(C)C1(F)CC2CC(OC(C)(CC)CC)CC2C1
InChIInChI=1S/C20H37FO/c1-7-10-18(4,5)20(21)13-15-11-17(12-16(15)14-20)22-19(6,8-2)9-3/h15-17H,7-14H2,1-6H3
InChIKeyDARAFLUDSVFFIT-UHFFFAOYSA-N
MW312.51 g/mol
LogP6.30
Rot. Bonds7

About 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 139315654) has the molecular formula C20H37FO and a molecular weight of 312.51 g/mol. Its IUPAC name is 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID139315654
Molecular FormulaC20H37FO
Molecular Weight312.51 g/mol
Exact Mass312.28
IUPAC Name5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESCCCC(C)(C)C1(F)CC2CC(OC(C)(CC)CC)CC2C1
InChIInChI=1S/C20H37FO/c1-7-10-18(4,5)20(21)13-15-11-17(12-16(15)14-20)22-19(6,8-2)9-3/h15-17H,7-14H2,1-6H3
InChIKeyDARAFLUDSVFFIT-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 139315654) is 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene is CCCC(C)(C)C1(F)CC2CC(OC(C)(CC)CC)CC2C1.
What is the InChIKey of 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is DARAFLUDSVFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37FO/c1-7-10-18(4,5)20(21)13-15-11-17(12-16(15)14-20)22-19(6,8-2)9-3/h15-17H,7-14H2,1-6H3.
What are the key properties of 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 312.51 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 139315654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).