oxolan-3-ylmethyl (Z)-octadec-9-enoate

C23H42O3 — CID 21160037

IUPACoxolan-3-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOC1
InChIInChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)26-21-22-18-19-25-20-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyNSMHOFMBVBYNJX-KTKRTIGZSA-N
MW366.59 g/mol
LogP6.60
Rot. Bonds17

About oxolan-3-ylmethyl (Z)-octadec-9-enoate

oxolan-3-ylmethyl (Z)-octadec-9-enoate (PubChem CID 21160037) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is oxolan-3-ylmethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl (Z)-octadec-9-enoate
PubChem CID21160037
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameoxolan-3-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOC1
InChIInChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)26-21-22-18-19-25-20-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-
InChIKeyNSMHOFMBVBYNJX-KTKRTIGZSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
oxan-3-ylmethyl dec-9-enoate
CID 166684092
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
CID 11454538
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl (Z)-octadec-9-enoate?
The IUPAC name of oxolan-3-ylmethyl (Z)-octadec-9-enoate (CID 21160037) is oxolan-3-ylmethyl (Z)-octadec-9-enoate.
What is the SMILES notation for oxolan-3-ylmethyl (Z)-octadec-9-enoate?
The canonical SMILES for oxolan-3-ylmethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOC1.
What is the InChIKey of oxolan-3-ylmethyl (Z)-octadec-9-enoate?
The InChIKey is NSMHOFMBVBYNJX-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)26-21-22-18-19-25-20-22/h9-10,22H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of oxolan-3-ylmethyl (Z)-octadec-9-enoate?
oxolan-3-ylmethyl (Z)-octadec-9-enoate has a molecular weight of 366.59 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 21160037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).