acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one

C29H45ClO3 — CID 144994905

IUPACacetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one
SMILESCC=O.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC.CCc1ccc(Cl)cc1
InChIInChI=1S/C12H16O2.C8H9Cl.C7H16.C2H4O/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-2-7-3-5-8(9)6-4-7;1-3-5-7-6-4-2;1-2-3/h5-8,11H,4H2,1-3H3;3-6H,2H2,1H3;3-7H2,1-2H3;2H,1H3
InChIKeyPRIZDKTYQHFVKP-UHFFFAOYSA-N
MW477.13 g/mol
LogP8.83
Rot. Bonds9

About acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one

acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one (PubChem CID 144994905) has the molecular formula C29H45ClO3 and a molecular weight of 477.13 g/mol. Its IUPAC name is acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one.

Molecular Properties

Compound Nameacetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one
PubChem CID144994905
Molecular FormulaC29H45ClO3
Molecular Weight477.13 g/mol
Exact Mass476.31
IUPAC Nameacetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one
SMILESCC=O.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC.CCc1ccc(Cl)cc1
InChIInChI=1S/C12H16O2.C8H9Cl.C7H16.C2H4O/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-2-7-3-5-8(9)6-4-7;1-3-5-7-6-4-2;1-2-3/h5-8,11H,4H2,1-3H3;3-6H,2H2,1H3;3-7H2,1-2H3;2H,1H3
InChIKeyPRIZDKTYQHFVKP-UHFFFAOYSA-N
XLogP8.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.13
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-2-(2-methylphenoxy)butanamide
CID 46770642
(2R)-2-(2-methylphenoxy)butanoyl chloride
CID 51980370
N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one
CID 144994961
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
(2S)-N-[3-(4-chlorophenyl)propyl]-2-(2-methylphenoxy)propanamide
CID 93487077
(2R)-2-(2-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 93487721
2-(2-methylphenoxy)-N-propylbutanamide
CID 43909851
2-(2-chlorophenoxy)-N-[3-(4-chlorophenyl)propyl]butanamide
CID 132762013
N-(2,4-dichlorophenyl)-2-(2-methylphenoxy)butanamide
CID 4931772
N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 133240114
N,N-dibenzyl-2-(2-methylphenoxy)butanamide
CID 43916295

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one?
The IUPAC name of acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one (CID 144994905) is acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one.
What is the SMILES notation for acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one?
The canonical SMILES for acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one is CC=O.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC.CCc1ccc(Cl)cc1.
What is the InChIKey of acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one?
The InChIKey is PRIZDKTYQHFVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C8H9Cl.C7H16.C2H4O/c1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-2-7-3-5-8(9)6-4-7;1-3-5-7-6-4-2;1-2-3/h5-8,11H,4H2,1-3H3;3-6H,2H2,1H3;3-7H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one?
acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one has a molecular weight of 477.13 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one is sourced from PubChem (CID 144994905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).