16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid

C27H44O5 — CID 67306887

IUPAC16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(OCCCCCCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C27H44O5/c1-27(2,3)32-26(30)23-18-17-19-24(22-23)31-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-25(28)29/h17-19,22H,4-16,20-21H2,1-3H3,(H,28,29)
InChIKeyJZVKGRBAERXSMK-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.57
Rot. Bonds18

About 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid

16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid (PubChem CID 67306887) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid.

Molecular Properties

Compound Name16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
PubChem CID67306887
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(OCCCCCCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C27H44O5/c1-27(2,3)32-26(30)23-18-17-19-24(22-23)31-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-25(28)29/h17-19,22H,4-16,20-21H2,1-3H3,(H,28,29)
InChIKeyJZVKGRBAERXSMK-UHFFFAOYSA-N
XLogP7.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-octoxybenzoate
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tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
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CID 71777687

Frequently Asked Questions

What is the IUPAC name of 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid?
The IUPAC name of 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid (CID 67306887) is 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid.
What is the SMILES notation for 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid?
The canonical SMILES for 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid is CC(C)(C)OC(=O)c1cccc(OCCCCCCCCCCCCCCCC(=O)O)c1.
What is the InChIKey of 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid?
The InChIKey is JZVKGRBAERXSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-27(2,3)32-26(30)23-18-17-19-24(22-23)31-21-16-14-12-10-8-6-4-5-7-9-11-13-15-20-25(28)29/h17-19,22H,4-16,20-21H2,1-3H3,(H,28,29).
What are the key properties of 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid?
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid has a molecular weight of 448.64 g/mol, XLogP of 7.57, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid is sourced from PubChem (CID 67306887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).