[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate

C21H32O4 — CID 71770260

IUPAC[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@@H](O)COCc1ccccc1
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-21(23)25-18-20(22)17-24-16-19-13-10-9-11-14-19/h2,9-11,13-14,20,22H,1,3-8,12,15-18H2/t20-/m0/s1
InChIKeyHNKRLOYLHOOKTD-FQEVSTJZSA-N
MW348.48 g/mol
LogP4.41
Rot. Bonds15

About [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate

[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate (PubChem CID 71770260) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
PubChem CID71770260
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@@H](O)COCc1ccccc1
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-21(23)25-18-20(22)17-24-16-19-13-10-9-11-14-19/h2,9-11,13-14,20,22H,1,3-8,12,15-18H2/t20-/m0/s1
InChIKeyHNKRLOYLHOOKTD-FQEVSTJZSA-N
XLogP4.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[2-hydroxy-3-(2-hydroxyacetyl)oxypropyl] undec-10-enoate
CID 58519858
[(2R)-2,3-dihydroxypropyl] dec-9-enoate
CID 53301863
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hept-6-enoate
CID 135739010
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylmethoxypropyl] hex-5-enoate
CID 6605593
2-hydroxybutyl 10-hydroxyhexadec-15-enoate
CID 157441830

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate?
The IUPAC name of [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate (CID 71770260) is [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate?
The canonical SMILES for [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate is C=CCCCCCCCCC(=O)OC[C@@H](O)COCc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate?
The InChIKey is HNKRLOYLHOOKTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-12-15-21(23)25-18-20(22)17-24-16-19-13-10-9-11-14-19/h2,9-11,13-14,20,22H,1,3-8,12,15-18H2/t20-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate?
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate is sourced from PubChem (CID 71770260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).