4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one

C24H28F3OP — CID 143563062

IUPAC4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one
SMILESC=C1c2c(F)c(F)c(P)c(F)c2C(=C)C1C1(CC)C(=C)C(C(C)C)C(=O)CC1C
InChIInChI=1S/C24H28F3OP/c1-8-24(11(4)9-15(28)16(10(2)3)14(24)7)19-12(5)17-18(13(19)6)21(26)23(29)22(27)20(17)25/h10-11,16,19H,5-9,29H2,1-4H3
InChIKeyMRDDSSQAODYQMP-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.09
Rot. Bonds3

About 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one

4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one (PubChem CID 143563062) has the molecular formula C24H28F3OP and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one
PubChem CID143563062
Molecular FormulaC24H28F3OP
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one
SMILESC=C1c2c(F)c(F)c(P)c(F)c2C(=C)C1C1(CC)C(=C)C(C(C)C)C(=O)CC1C
InChIInChI=1S/C24H28F3OP/c1-8-24(11(4)9-15(28)16(10(2)3)14(24)7)19-12(5)17-18(13(19)6)21(26)23(29)22(27)20(17)25/h10-11,16,19H,5-9,29H2,1-4H3
InChIKeyMRDDSSQAODYQMP-UHFFFAOYSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one?
The IUPAC name of 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one (CID 143563062) is 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one is C=C1c2c(F)c(F)c(P)c(F)c2C(=C)C1C1(CC)C(=C)C(C(C)C)C(=O)CC1C.
What is the InChIKey of 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one?
The InChIKey is MRDDSSQAODYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3OP/c1-8-24(11(4)9-15(28)16(10(2)3)14(24)7)19-12(5)17-18(13(19)6)21(26)23(29)22(27)20(17)25/h10-11,16,19H,5-9,29H2,1-4H3.
What are the key properties of 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one?
4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one has a molecular weight of 420.46 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one is sourced from PubChem (CID 143563062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).