oxan-4-ylmethyl (Z)-octadec-9-enoate

C24H44O3 — CID 146268302

IUPACoxan-4-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOCC1
InChIInChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(25)27-22-23-18-20-26-21-19-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyWVFPADASNJYPDH-KTKRTIGZSA-N
MW380.61 g/mol
LogP6.99
Rot. Bonds17

About oxan-4-ylmethyl (Z)-octadec-9-enoate

oxan-4-ylmethyl (Z)-octadec-9-enoate (PubChem CID 146268302) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is oxan-4-ylmethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (Z)-octadec-9-enoate
PubChem CID146268302
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Nameoxan-4-ylmethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOCC1
InChIInChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(25)27-22-23-18-20-26-21-19-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyWVFPADASNJYPDH-KTKRTIGZSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 56.99
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

oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclobutylmethyl octanoate
CID 176885511
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(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
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
cycloheptylmethyl hexanoate
CID 54549126

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl (Z)-octadec-9-enoate?
The IUPAC name of oxan-4-ylmethyl (Z)-octadec-9-enoate (CID 146268302) is oxan-4-ylmethyl (Z)-octadec-9-enoate.
What is the SMILES notation for oxan-4-ylmethyl (Z)-octadec-9-enoate?
The canonical SMILES for oxan-4-ylmethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl (Z)-octadec-9-enoate?
The InChIKey is WVFPADASNJYPDH-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(25)27-22-23-18-20-26-21-19-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of oxan-4-ylmethyl (Z)-octadec-9-enoate?
oxan-4-ylmethyl (Z)-octadec-9-enoate has a molecular weight of 380.61 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 146268302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).