[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate

C20H34O4-2 — CID 163410229

IUPAC[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate
SMILESC=C[CH-]CCCCCCCC(=O)O[C@@H]([CH2-])COC(=O)CCCCC
InChIInChI=1S/C20H34O4/c1-4-6-8-9-10-11-12-14-16-20(22)24-18(3)17-23-19(21)15-13-7-5-2/h4,6,18H,1,3,5,7-17H2,2H3/q-2/t18-/m0/s1
InChIKeyWZKMHJVVFCCLNL-SFHVURJKSA-N
MW338.49 g/mol
LogP4.98
Rot. Bonds16

About [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate

[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate (PubChem CID 163410229) has the molecular formula C20H34O4-2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate.

Molecular Properties

Compound Name[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate
PubChem CID163410229
Molecular FormulaC20H34O4-2
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate
SMILESC=C[CH-]CCCCCCCC(=O)O[C@@H]([CH2-])COC(=O)CCCCC
InChIInChI=1S/C20H34O4/c1-4-6-8-9-10-11-12-14-16-20(22)24-18(3)17-23-19(21)15-13-7-5-2/h4,6,18H,1,3,5,7-17H2,2H3/q-2/t18-/m0/s1
InChIKeyWZKMHJVVFCCLNL-SFHVURJKSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate?
The IUPAC name of [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate (CID 163410229) is [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate.
What is the SMILES notation for [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate?
The canonical SMILES for [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate is C=C[CH-]CCCCCCCC(=O)O[C@@H]([CH2-])COC(=O)CCCCC.
What is the InChIKey of [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate?
The InChIKey is WZKMHJVVFCCLNL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-6-8-9-10-11-12-14-16-20(22)24-18(3)17-23-19(21)15-13-7-5-2/h4,6,18H,1,3,5,7-17H2,2H3/q-2/t18-/m0/s1.
What are the key properties of [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate?
[(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexanoyloxypropan-2-yl] undec-10-enoate is sourced from PubChem (CID 163410229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).