decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate

C64H105ClO10 — CID 160511330

IUPACdecanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCC(=O)Cl.CCCCCCCCCCC[C@@H](O)CC(=O)OCC(=O)c1ccccc1.CCCCCCCCCCC[C@H](CC(=O)OCC(=O)c1ccccc1)OC(=O)CCCCCCCCC
InChIInChI=1S/C32H52O5.C22H34O4.C10H19ClO/c1-3-5-7-9-11-12-14-15-20-24-29(37-31(34)25-21-16-13-10-8-6-4-2)26-32(35)36-27-30(33)28-22-18-17-19-23-28;1-2-3-4-5-6-7-8-9-13-16-20(23)17-22(25)26-18-21(24)19-14-11-10-12-15-19;1-2-3-4-5-6-7-8-9-10(11)12/h17-19,22-23,29H,3-16,20-21,24-27H2,1-2H3;10-12,14-15,20,23H,2-9,13,16-18H2,1H3;2-9H2,1H3/t29-;20-;/m11./s1
InChIKeyQTBSWLGQIGMABP-SYRDZINVSA-N
MW1069.99 g/mol
LogP17.75
Rot. Bonds47

About decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate

decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate (PubChem CID 160511330) has the molecular formula C64H105ClO10 and a molecular weight of 1069.99 g/mol. Its IUPAC name is decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate.

Molecular Properties

Compound Namedecanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate
PubChem CID160511330
Molecular FormulaC64H105ClO10
Molecular Weight1069.99 g/mol
Exact Mass1068.74
IUPAC Namedecanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCC(=O)Cl.CCCCCCCCCCC[C@@H](O)CC(=O)OCC(=O)c1ccccc1.CCCCCCCCCCC[C@H](CC(=O)OCC(=O)c1ccccc1)OC(=O)CCCCCCCCC
InChIInChI=1S/C32H52O5.C22H34O4.C10H19ClO/c1-3-5-7-9-11-12-14-15-20-24-29(37-31(34)25-21-16-13-10-8-6-4-2)26-32(35)36-27-30(33)28-22-18-17-19-23-28;1-2-3-4-5-6-7-8-9-13-16-20(23)17-22(25)26-18-21(24)19-14-11-10-12-15-19;1-2-3-4-5-6-7-8-9-10(11)12/h17-19,22-23,29H,3-16,20-21,24-27H2,1-2H3;10-12,14-15,20,23H,2-9,13,16-18H2,1H3;2-9H2,1H3/t29-;20-;/m11./s1
InChIKeyQTBSWLGQIGMABP-SYRDZINVSA-N
XLogP17.75
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.99
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
3-hydroxy-1-phenyloctan-1-one
CID 11127809
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
phenacyl octadec-6-enoate
CID 71430261
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018

Frequently Asked Questions

What is the IUPAC name of decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate?
The IUPAC name of decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate (CID 160511330) is decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate.
What is the SMILES notation for decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate?
The canonical SMILES for decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate is CCCCCCCCCC(=O)Cl.CCCCCCCCCCC[C@@H](O)CC(=O)OCC(=O)c1ccccc1.CCCCCCCCCCC[C@H](CC(=O)OCC(=O)c1ccccc1)OC(=O)CCCCCCCCC.
What is the InChIKey of decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate?
The InChIKey is QTBSWLGQIGMABP-SYRDZINVSA-N. The full InChI is InChI=1S/C32H52O5.C22H34O4.C10H19ClO/c1-3-5-7-9-11-12-14-15-20-24-29(37-31(34)25-21-16-13-10-8-6-4-2)26-32(35)36-27-30(33)28-22-18-17-19-23-28;1-2-3-4-5-6-7-8-9-13-16-20(23)17-22(25)26-18-21(24)19-14-11-10-12-15-19;1-2-3-4-5-6-7-8-9-10(11)12/h17-19,22-23,29H,3-16,20-21,24-27H2,1-2H3;10-12,14-15,20,23H,2-9,13,16-18H2,1H3;2-9H2,1H3/t29-;20-;/m11./s1.
What are the key properties of decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate?
decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate has a molecular weight of 1069.99 g/mol, XLogP of 17.75, 47 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for decanoyl chloride;phenacyl (3R)-3-decanoyloxytetradecanoate;phenacyl (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 160511330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).