[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate

C32H55ClO4 — CID 18612293

IUPAC[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCl)OCc1ccccc1
InChIInChI=1S/C32H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-28-31(29-37-32(34)24-21-25-33)36-27-30-22-18-17-19-23-30/h17-19,22-23,31H,2-16,20-21,24-29H2,1H3/t31-/m1/s1
InChIKeySDAHTIXVEDYLAW-WJOKGBTCSA-N
MW539.24 g/mol
LogP9.41
Rot. Bonds27

About [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate

[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate (PubChem CID 18612293) has the molecular formula C32H55ClO4 and a molecular weight of 539.24 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate.

Molecular Properties

Compound Name[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
PubChem CID18612293
Molecular FormulaC32H55ClO4
Molecular Weight539.24 g/mol
Exact Mass538.38
IUPAC Name[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCl)OCc1ccccc1
InChIInChI=1S/C32H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-28-31(29-37-32(34)24-21-25-33)36-27-30-22-18-17-19-23-30/h17-19,22-23,31H,2-16,20-21,24-29H2,1H3/t31-/m1/s1
InChIKeySDAHTIXVEDYLAW-WJOKGBTCSA-N
XLogP9.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.24
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-octadecoxy-2-phenylmethoxypropyl) 4-pyridin-1-ium-1-ylbutanoate chloride
CID 19779776
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
2,3-didecoxypropyl decanoate
CID 87344729
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate?
The IUPAC name of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate (CID 18612293) is [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate.
What is the SMILES notation for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate?
The canonical SMILES for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate is CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCl)OCc1ccccc1.
What is the InChIKey of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate?
The InChIKey is SDAHTIXVEDYLAW-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-28-31(29-37-32(34)24-21-25-33)36-27-30-22-18-17-19-23-30/h17-19,22-23,31H,2-16,20-21,24-29H2,1H3/t31-/m1/s1.
What are the key properties of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate?
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate has a molecular weight of 539.24 g/mol, XLogP of 9.41, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate is sourced from PubChem (CID 18612293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).