5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid

C31H60O5 — CID 57064034

IUPAC5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)(O[C@@H]1CCCCO1)C(C)(C)C
InChIInChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-19-23-31(30(3,4)5,36-28-22-18-20-24-35-28)25-27(32)26(29(33)34)21-17-11-9-7-2/h26-28,32H,6-25H2,1-5H3,(H,33,34)/t26?,27?,28-,31?/m1/s1
InChIKeyGMTDHLNXIZJLGH-NWERBYLESA-N
MW512.82 g/mol
LogP8.66
Rot. Bonds21

About 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid

5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid (PubChem CID 57064034) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
PubChem CID57064034
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Name5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)(O[C@@H]1CCCCO1)C(C)(C)C
InChIInChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-19-23-31(30(3,4)5,36-28-22-18-20-24-35-28)25-27(32)26(29(33)34)21-17-11-9-7-2/h26-28,32H,6-25H2,1-5H3,(H,33,34)/t26?,27?,28-,31?/m1/s1
InChIKeyGMTDHLNXIZJLGH-NWERBYLESA-N
XLogP8.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.66
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

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(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
CID 122177898
(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,10-dihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-9-prop-2-ynoxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
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CID 44365475
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12-hydroxy-3,5,7,7,9,11,13-heptamethyl-4-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-13-(trifluoromethyl)-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 59078364
(3R,5S,6R,7R,9R,11R,12R,13S,14R)-14-fluoro-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,6R)-6-methyl-4-(2-methylbutyl)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 143132894
(6R,7S,9R,11R,12R,13S)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R)-3-hydroxy-6-methyl-4-(111C)propan-2-yloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 450613

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid?
The IUPAC name of 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid (CID 57064034) is 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid.
What is the SMILES notation for 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid?
The canonical SMILES for 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid is CCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)(O[C@@H]1CCCCO1)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid?
The InChIKey is GMTDHLNXIZJLGH-NWERBYLESA-N. The full InChI is InChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-19-23-31(30(3,4)5,36-28-22-18-20-24-35-28)25-27(32)26(29(33)34)21-17-11-9-7-2/h26-28,32H,6-25H2,1-5H3,(H,33,34)/t26?,27?,28-,31?/m1/s1.
What are the key properties of 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid?
5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid has a molecular weight of 512.82 g/mol, XLogP of 8.66, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid is sourced from PubChem (CID 57064034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).