1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate

C27H50O4 — CID 142825941

IUPAC1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate
SMILESCC.CC.CCCCCOc1cc(C)ccc1C.CCOC(=O)CC(C)(C)C(=O)CC
InChIInChI=1S/C13H20O.C10H18O3.2C2H6/c1-4-5-6-9-14-13-10-11(2)7-8-12(13)3;1-5-8(11)10(3,4)7-9(12)13-6-2;2*1-2/h7-8,10H,4-6,9H2,1-3H3;5-7H2,1-4H3;2*1-2H3
InChIKeyIFIINEDWRKIHSM-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.87
Rot. Bonds10

About 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate

1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate (PubChem CID 142825941) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Name1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate
PubChem CID142825941
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate
SMILESCC.CC.CCCCCOc1cc(C)ccc1C.CCOC(=O)CC(C)(C)C(=O)CC
InChIInChI=1S/C13H20O.C10H18O3.2C2H6/c1-4-5-6-9-14-13-10-11(2)7-8-12(13)3;1-5-8(11)10(3,4)7-9(12)13-6-2;2*1-2/h7-8,10H,4-6,9H2,1-3H3;5-7H2,1-4H3;2*1-2H3
InChIKeyIFIINEDWRKIHSM-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 18710721
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate?
The IUPAC name of 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate (CID 142825941) is 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate.
What is the SMILES notation for 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate?
The canonical SMILES for 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate is CC.CC.CCCCCOc1cc(C)ccc1C.CCOC(=O)CC(C)(C)C(=O)CC.
What is the InChIKey of 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate?
The InChIKey is IFIINEDWRKIHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C10H18O3.2C2H6/c1-4-5-6-9-14-13-10-11(2)7-8-12(13)3;1-5-8(11)10(3,4)7-9(12)13-6-2;2*1-2/h7-8,10H,4-6,9H2,1-3H3;5-7H2,1-4H3;2*1-2H3.
What are the key properties of 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate?
1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate has a molecular weight of 438.69 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate is sourced from PubChem (CID 142825941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).