methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid

C38H52O6 — CID 161176679

IUPACmethyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
SMILESCOC(=O)CC(C)CCCc1ccccc1.COC(=O)CC(C)Cc1ccccc1.O=C(O)CCCCCc1ccccc1
InChIInChI=1S/C14H20O2.2C12H16O2/c1-12(11-14(15)16-2)7-6-10-13-8-4-3-5-9-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3-5,8-9,12H,6-7,10-11H2,1-2H3;3-7,10H,8-9H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKeyURXGFGAKNDTKEC-UHFFFAOYSA-N
MW604.83 g/mol
LogP8.51
Rot. Bonds16

About methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid

methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid (PubChem CID 161176679) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid.

Molecular Properties

Compound Namemethyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
PubChem CID161176679
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Namemethyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
SMILESCOC(=O)CC(C)CCCc1ccccc1.COC(=O)CC(C)Cc1ccccc1.O=C(O)CCCCCc1ccccc1
InChIInChI=1S/C14H20O2.2C12H16O2/c1-12(11-14(15)16-2)7-6-10-13-8-4-3-5-9-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3-5,8-9,12H,6-7,10-11H2,1-2H3;3-7,10H,8-9H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKeyURXGFGAKNDTKEC-UHFFFAOYSA-N
XLogP8.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid with MolForge

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Related Compounds

methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
CID 70251428
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
15-phenylpentadecanoic acid
CID 2737151
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
dimethyl 3-methylnonadecanedioate
CID 89439795
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
2-methylnonyl 9-phenylnonanoate
CID 153439717
ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
CID 158232820

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid?
The IUPAC name of methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid (CID 161176679) is methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid.
What is the SMILES notation for methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid?
The canonical SMILES for methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid is COC(=O)CC(C)CCCc1ccccc1.COC(=O)CC(C)Cc1ccccc1.O=C(O)CCCCCc1ccccc1.
What is the InChIKey of methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid?
The InChIKey is URXGFGAKNDTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.2C12H16O2/c1-12(11-14(15)16-2)7-6-10-13-8-4-3-5-9-13;1-10(9-12(13)14-2)8-11-6-4-3-5-7-11;13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3-5,8-9,12H,6-7,10-11H2,1-2H3;3-7,10H,8-9H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2,(H,13,14).
What are the key properties of methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid?
methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid has a molecular weight of 604.83 g/mol, XLogP of 8.51, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid is sourced from PubChem (CID 161176679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).