7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H24F6O2 — CID 20582900

IUPAC7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC12CCCC(=O)C1CCC2C1(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H24F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h3,9,12,14,27H,2,4-8,10-11H2,1H3/b9-3+
InChIKeyRKDYXHQRTLDBIL-YCRREMRBSA-N
MW398.39 g/mol
LogP5.35
Rot. Bonds4

About 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 20582900) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID20582900
Molecular FormulaC19H24F6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC12CCCC(=O)C1CCC2C1(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H24F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h3,9,12,14,27H,2,4-8,10-11H2,1H3/b9-3+
InChIKeyRKDYXHQRTLDBIL-YCRREMRBSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(1R,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11749886
7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 17993254
(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 21307616
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307617
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307619
(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307620
(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57032789
(3aR,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 57157693
(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57170846
(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57204358
(7aR)-7a-methyl-1-[(Z)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57655593
(7aR)-7a-methyl-1-[(Z,6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57655633

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 20582900) is 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC12CCCC(=O)C1CCC2C1(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is RKDYXHQRTLDBIL-YCRREMRBSA-N. The full InChI is InChI=1S/C19H24F6O2/c1-15-7-2-4-13(26)12(15)5-6-14(15)16(10-11-16)8-3-9-17(27,18(20,21)22)19(23,24)25/h3,9,12,14,27H,2,4-8,10-11H2,1H3/b9-3+.
What are the key properties of 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 398.39 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 20582900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).