2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C29H36O4 — CID 67516125

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OCc2ccccc2)C2CC(C(OC)OC)CC2C1=O
InChIInChI=1S/C29H36O4/c1-6-20-13-18(3)14-21(7-2)25(20)26-27(30)23-15-22(29(31-4)32-5)16-24(23)28(26)33-17-19-11-9-8-10-12-19/h8-14,22-24,29H,6-7,15-17H2,1-5H3
InChIKeyHIRJCUWQGVHXPD-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.89
Rot. Bonds9

About 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 67516125) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID67516125
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OCc2ccccc2)C2CC(C(OC)OC)CC2C1=O
InChIInChI=1S/C29H36O4/c1-6-20-13-18(3)14-21(7-2)25(20)26-27(30)23-15-22(29(31-4)32-5)16-24(23)28(26)33-17-19-11-9-8-10-12-19/h8-14,22-24,29H,6-7,15-17H2,1-5H3
InChIKeyHIRJCUWQGVHXPD-UHFFFAOYSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
8-chloro-4-methyl-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 165370307
4-(2,6-diethyl-4-methylphenyl)-6-(isocyanomethyl)-2-methyl-5-phenylmethoxypyridazin-3-one
CID 123895769
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
methyl 4-methyl-2-[(2-oxocyclopentyl)oxymethyl]-6-phenylmethoxybenzoate
CID 169246181
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 123774100
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 67516125) is 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CCc1cc(C)cc(CC)c1C1=C(OCc2ccccc2)C2CC(C(OC)OC)CC2C1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is HIRJCUWQGVHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-6-20-13-18(3)14-21(7-2)25(20)26-27(30)23-15-22(29(31-4)32-5)16-24(23)28(26)33-17-19-11-9-8-10-12-19/h8-14,22-24,29H,6-7,15-17H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 448.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(dimethoxymethyl)-3-phenylmethoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 67516125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).