[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate

C27H50O4 — CID 98572567

IUPAC[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate
SMILESC=CCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OCC=C
InChIInChI=1S/C27H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)31-25-26(30-23-6-3)24-29-22-5-2/h5-6,26H,2-4,7-25H2,1H3/t26-/m1/s1
InChIKeyGCJWKOVZAOVXKZ-AREMUKBSSA-N
MW438.69 g/mol
LogP7.56
Rot. Bonds25

About [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate

[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate (PubChem CID 98572567) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate
PubChem CID98572567
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate
SMILESC=CCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OCC=C
InChIInChI=1S/C27H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)31-25-26(30-23-6-3)24-29-22-5-2/h5-6,26H,2-4,7-25H2,1H3/t26-/m1/s1
InChIKeyGCJWKOVZAOVXKZ-AREMUKBSSA-N
XLogP7.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.56
H-Bond Donors ≤ 50
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

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
2,3-didecoxypropyl decanoate
CID 87344729
(3-but-3-enoyloxy-2-ethoxypropyl) pentanoate
CID 118457285
[(2R)-1-heptadecanoyloxy-3-hexadecanoyloxypropan-2-yl] nonadecanoate
CID 131815042
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 131805351
(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
CID 164501169
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 131777975
2,3-di(heptadecanoyloxy)propyl octacosanoate
CID 165202616
[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811423

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate?
The IUPAC name of [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate (CID 98572567) is [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate.
What is the SMILES notation for [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate?
The canonical SMILES for [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate is C=CCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OCC=C.
What is the InChIKey of [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate?
The InChIKey is GCJWKOVZAOVXKZ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)31-25-26(30-23-6-3)24-29-22-5-2/h5-6,26H,2-4,7-25H2,1H3/t26-/m1/s1.
What are the key properties of [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate?
[(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate has a molecular weight of 438.69 g/mol, XLogP of 7.56, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis(prop-2-enoxy)propyl] octadecanoate is sourced from PubChem (CID 98572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).