1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one

C29H38O2 — CID 144709689

IUPAC1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one
SMILESC=C=C(OCc1ccc(Cc2ccccc2)cc1)C(C)CC.CCC1C(=O)CCC1C
InChIInChI=1S/C21H24O.C8H14O/c1-4-17(3)21(5-2)22-16-20-13-11-19(12-14-20)15-18-9-7-6-8-10-18;1-3-7-6(2)4-5-8(7)9/h6-14,17H,2,4,15-16H2,1,3H3;6-7H,3-5H2,1-2H3
InChIKeyRBBGNKQTJPFHML-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.52
Rot. Bonds8

About 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one

1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one (PubChem CID 144709689) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one
PubChem CID144709689
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one
SMILESC=C=C(OCc1ccc(Cc2ccccc2)cc1)C(C)CC.CCC1C(=O)CCC1C
InChIInChI=1S/C21H24O.C8H14O/c1-4-17(3)21(5-2)22-16-20-13-11-19(12-14-20)15-18-9-7-6-8-10-18;1-3-7-6(2)4-5-8(7)9/h6-14,17H,2,4,15-16H2,1,3H3;6-7H,3-5H2,1-2H3
InChIKeyRBBGNKQTJPFHML-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one with MolForge

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Related Compounds

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CID 106484384
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one?
The IUPAC name of 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one (CID 144709689) is 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one.
What is the SMILES notation for 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one?
The canonical SMILES for 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one is C=C=C(OCc1ccc(Cc2ccccc2)cc1)C(C)CC.CCC1C(=O)CCC1C.
What is the InChIKey of 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one?
The InChIKey is RBBGNKQTJPFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O.C8H14O/c1-4-17(3)21(5-2)22-16-20-13-11-19(12-14-20)15-18-9-7-6-8-10-18;1-3-7-6(2)4-5-8(7)9/h6-14,17H,2,4,15-16H2,1,3H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one?
1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one has a molecular weight of 418.62 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one is sourced from PubChem (CID 144709689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).