2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid

C33H63F3O4 — CID 175747417

IUPAC2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H62O2.C2HF3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(31(32)33)28-6-4-2;3-2(4,5)1(6)7/h30H,3-29H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyINXZWECRCXACDV-UHFFFAOYSA-N
MW580.86 g/mol
LogP11.89
Rot. Bonds28

About 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid

2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175747417) has the molecular formula C33H63F3O4 and a molecular weight of 580.86 g/mol. Its IUPAC name is 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175747417
Molecular FormulaC33H63F3O4
Molecular Weight580.86 g/mol
Exact Mass580.47
IUPAC Name2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H62O2.C2HF3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(31(32)33)28-6-4-2;3-2(4,5)1(6)7/h30H,3-29H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyINXZWECRCXACDV-UHFFFAOYSA-N
XLogP11.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
CID 175106735
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CID 98176194
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CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid (CID 175747417) is 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is INXZWECRCXACDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2.C2HF3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(31(32)33)28-6-4-2;3-2(4,5)1(6)7/h30H,3-29H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid?
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.86 g/mol, XLogP of 11.89, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).