1-propan-2-yloxypropyl (Z)-octadec-9-enoate

C24H46O3 — CID 87553382

IUPAC1-propan-2-yloxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)27-24(6-2)26-22(3)4/h13-14,22,24H,5-12,15-21H2,1-4H3/b14-13-
InChIKeyGWDNTQPSMRXIIV-YPKPFQOOSA-N
MW382.63 g/mol
LogP7.73
Rot. Bonds19

About 1-propan-2-yloxypropyl (Z)-octadec-9-enoate

1-propan-2-yloxypropyl (Z)-octadec-9-enoate (PubChem CID 87553382) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 1-propan-2-yloxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-propan-2-yloxypropyl (Z)-octadec-9-enoate
PubChem CID87553382
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name1-propan-2-yloxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)OC(C)C
InChIInChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)27-24(6-2)26-22(3)4/h13-14,22,24H,5-12,15-21H2,1-4H3/b14-13-
InChIKeyGWDNTQPSMRXIIV-YPKPFQOOSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553035
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
propan-2-yl (E)-dodec-5-enoate
CID 91750680
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (E)-dodec-4-enoate
CID 91750679
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 1-propan-2-yloxypropyl (Z)-octadec-9-enoate (CID 87553382) is 1-propan-2-yloxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1-propan-2-yloxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 1-propan-2-yloxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)OC(C)C.
What is the InChIKey of 1-propan-2-yloxypropyl (Z)-octadec-9-enoate?
The InChIKey is GWDNTQPSMRXIIV-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)27-24(6-2)26-22(3)4/h13-14,22,24H,5-12,15-21H2,1-4H3/b14-13-.
What are the key properties of 1-propan-2-yloxypropyl (Z)-octadec-9-enoate?
1-propan-2-yloxypropyl (Z)-octadec-9-enoate has a molecular weight of 382.63 g/mol, XLogP of 7.73, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87553382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).