(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane

C31H48O7 — CID 159806604

IUPAC(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane
SMILESC.CCCCC(CCOC)C(=O)Oc1ccc(CO)cc1.CCc1ccc(OC(=O)C(C)CCOC)cc1
InChIInChI=1S/C16H24O4.C14H20O3.CH4/c1-3-4-5-14(10-11-19-2)16(18)20-15-8-6-13(12-17)7-9-15;1-4-12-5-7-13(8-6-12)17-14(15)11(2)9-10-16-3;/h6-9,14,17H,3-5,10-12H2,1-2H3;5-8,11H,4,9-10H2,1-3H3;1H4
InChIKeyNKMACMHEPJNWME-UHFFFAOYSA-N
MW532.72 g/mol
LogP6.39
Rot. Bonds15

About (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane

(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane (PubChem CID 159806604) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane.

Molecular Properties

Compound Name(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane
PubChem CID159806604
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane
SMILESC.CCCCC(CCOC)C(=O)Oc1ccc(CO)cc1.CCc1ccc(OC(=O)C(C)CCOC)cc1
InChIInChI=1S/C16H24O4.C14H20O3.CH4/c1-3-4-5-14(10-11-19-2)16(18)20-15-8-6-13(12-17)7-9-15;1-4-12-5-7-13(8-6-12)17-14(15)11(2)9-10-16-3;/h6-9,14,17H,3-5,10-12H2,1-2H3;5-8,11H,4,9-10H2,1-3H3;1H4
InChIKeyNKMACMHEPJNWME-UHFFFAOYSA-N
XLogP6.39
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane 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

[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate
CID 90870852
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
CID 177246749
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
phenyl 2-ethylhexanoate
CID 11106897
butyl 4-(hydroxymethyl)benzoate
CID 54464600
CID 88561513
CID 88561513
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane?
The IUPAC name of (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane (CID 159806604) is (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane.
What is the SMILES notation for (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane?
The canonical SMILES for (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane is C.CCCCC(CCOC)C(=O)Oc1ccc(CO)cc1.CCc1ccc(OC(=O)C(C)CCOC)cc1.
What is the InChIKey of (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane?
The InChIKey is NKMACMHEPJNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.C14H20O3.CH4/c1-3-4-5-14(10-11-19-2)16(18)20-15-8-6-13(12-17)7-9-15;1-4-12-5-7-13(8-6-12)17-14(15)11(2)9-10-16-3;/h6-9,14,17H,3-5,10-12H2,1-2H3;5-8,11H,4,9-10H2,1-3H3;1H4.
What are the key properties of (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane?
(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane has a molecular weight of 532.72 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane is sourced from PubChem (CID 159806604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).