3,4,5-trihydroxy-3-pentyldecanoyl chloride

C15H29ClO4 — CID 175273483

IUPAC3,4,5-trihydroxy-3-pentyldecanoyl chloride
SMILESCCCCCC(O)C(O)C(O)(CCCCC)CC(=O)Cl
InChIInChI=1S/C15H29ClO4/c1-3-5-7-9-12(17)14(19)15(20,11-13(16)18)10-8-6-4-2/h12,14,17,19-20H,3-11H2,1-2H3
InChIKeyDHAAWQJRRZXJPB-UHFFFAOYSA-N
MW308.85 g/mol
LogP2.76
Rot. Bonds12

About 3,4,5-trihydroxy-3-pentyldecanoyl chloride

3,4,5-trihydroxy-3-pentyldecanoyl chloride (PubChem CID 175273483) has the molecular formula C15H29ClO4 and a molecular weight of 308.85 g/mol. Its IUPAC name is 3,4,5-trihydroxy-3-pentyldecanoyl chloride.

Molecular Properties

Compound Name3,4,5-trihydroxy-3-pentyldecanoyl chloride
PubChem CID175273483
Molecular FormulaC15H29ClO4
Molecular Weight308.85 g/mol
Exact Mass308.18
IUPAC Name3,4,5-trihydroxy-3-pentyldecanoyl chloride
SMILESCCCCCC(O)C(O)C(O)(CCCCC)CC(=O)Cl
InChIInChI=1S/C15H29ClO4/c1-3-5-7-9-12(17)14(19)15(20,11-13(16)18)10-8-6-4-2/h12,14,17,19-20H,3-11H2,1-2H3
InChIKeyDHAAWQJRRZXJPB-UHFFFAOYSA-N
XLogP2.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-phosphanylpentatriacontane-17,18,19-triol
CID 87080607
(3S,4R)-2-methylnonane-2,3,4-triol
CID 134934787
8-pentylhexadecane-8,9-diol
CID 141007443
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
3,3-dimethyloctanoyl chloride
CID 56622990
2,2-dimethylhexadecane-3,4-diol
CID 103457111
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
10-butyl-9-octyloctadecan-9-ol
CID 91405283
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-3-pentyldecanoyl chloride?
The IUPAC name of 3,4,5-trihydroxy-3-pentyldecanoyl chloride (CID 175273483) is 3,4,5-trihydroxy-3-pentyldecanoyl chloride.
What is the SMILES notation for 3,4,5-trihydroxy-3-pentyldecanoyl chloride?
The canonical SMILES for 3,4,5-trihydroxy-3-pentyldecanoyl chloride is CCCCCC(O)C(O)C(O)(CCCCC)CC(=O)Cl.
What is the InChIKey of 3,4,5-trihydroxy-3-pentyldecanoyl chloride?
The InChIKey is DHAAWQJRRZXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO4/c1-3-5-7-9-12(17)14(19)15(20,11-13(16)18)10-8-6-4-2/h12,14,17,19-20H,3-11H2,1-2H3.
What are the key properties of 3,4,5-trihydroxy-3-pentyldecanoyl chloride?
3,4,5-trihydroxy-3-pentyldecanoyl chloride has a molecular weight of 308.85 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-3-pentyldecanoyl chloride is sourced from PubChem (CID 175273483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).