butan-2-yl 4-hydroxybenzoate;octadecanoic acid

C29H50O5 — CID 160512702

IUPACbutan-2-yl 4-hydroxybenzoate;octadecanoic acid
SMILESCCC(C)OC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C11H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h2-17H2,1H3,(H,19,20);4-8,12H,3H2,1-2H3
InChIKeyQTGHUYSVHHTSDS-UHFFFAOYSA-N
MW478.71 g/mol
LogP8.68
Rot. Bonds19

About butan-2-yl 4-hydroxybenzoate;octadecanoic acid

butan-2-yl 4-hydroxybenzoate;octadecanoic acid (PubChem CID 160512702) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is butan-2-yl 4-hydroxybenzoate;octadecanoic acid.

Molecular Properties

Compound Namebutan-2-yl 4-hydroxybenzoate;octadecanoic acid
PubChem CID160512702
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Namebutan-2-yl 4-hydroxybenzoate;octadecanoic acid
SMILESCCC(C)OC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C11H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h2-17H2,1H3,(H,19,20);4-8,12H,3H2,1-2H3
InChIKeyQTGHUYSVHHTSDS-UHFFFAOYSA-N
XLogP8.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-hexoxybenzoate
CID 82186259
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
butan-2-yl 4-pentoxybenzoate
CID 82186273
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
1-decoxypropyl 4-hydroxybenzoate
CID 175044009
4-aminophenol;dodecanoic acid
CID 157063847
(12R)-12-(4-nitrobenzoyl)oxyoctadecanoic acid;4-nitrophenol;[(7R)-18-(4-nitrophenoxy)-18-oxooctadecan-7-yl] 4-nitrobenzoate
CID 161022988
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-hydroxybenzoate;octadecanoic acid?
The IUPAC name of butan-2-yl 4-hydroxybenzoate;octadecanoic acid (CID 160512702) is butan-2-yl 4-hydroxybenzoate;octadecanoic acid.
What is the SMILES notation for butan-2-yl 4-hydroxybenzoate;octadecanoic acid?
The canonical SMILES for butan-2-yl 4-hydroxybenzoate;octadecanoic acid is CCC(C)OC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of butan-2-yl 4-hydroxybenzoate;octadecanoic acid?
The InChIKey is QTGHUYSVHHTSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C11H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h2-17H2,1H3,(H,19,20);4-8,12H,3H2,1-2H3.
What are the key properties of butan-2-yl 4-hydroxybenzoate;octadecanoic acid?
butan-2-yl 4-hydroxybenzoate;octadecanoic acid has a molecular weight of 478.71 g/mol, XLogP of 8.68, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-hydroxybenzoate;octadecanoic acid is sourced from PubChem (CID 160512702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).