ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate

C18H32O3 — CID 156857087

IUPACethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
SMILESCC.CC.COC(=O)CCCOc1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H20O3.2C2H6/c1-10-8-13(9-11(2)12(10)3)17-7-5-6-14(15)16-4;2*1-2/h8-9H,5-7H2,1-4H3;2*1-2H3
InChIKeyRGUDHHALUGQFNZ-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.00
Rot. Bonds5

About ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate

ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate (PubChem CID 156857087) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
PubChem CID156857087
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
SMILESCC.CC.COC(=O)CCCOc1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H20O3.2C2H6/c1-10-8-13(9-11(2)12(10)3)17-7-5-6-14(15)16-4;2*1-2/h8-9H,5-7H2,1-4H3;2*1-2H3
InChIKeyRGUDHHALUGQFNZ-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
dimethyl hexanedioate;stannane
CID 173290076
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
methyl 3-(3,5-ditert-butylphenoxy)propanoate
CID 43132278
methyl 5-amino-5-(2,3,5,6-tetramethylphenyl)pentanoate
CID 54927569
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate?
The IUPAC name of ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate (CID 156857087) is ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate.
What is the SMILES notation for ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate?
The canonical SMILES for ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate is CC.CC.COC(=O)CCCOc1cc(C)c(C)c(C)c1.
What is the InChIKey of ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate?
The InChIKey is RGUDHHALUGQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.2C2H6/c1-10-8-13(9-11(2)12(10)3)17-7-5-6-14(15)16-4;2*1-2/h8-9H,5-7H2,1-4H3;2*1-2H3.
What are the key properties of ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate?
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate has a molecular weight of 296.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate is sourced from PubChem (CID 156857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).