2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate

C25H48O4 — CID 88956747

IUPAC2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCC
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)29-24-23-28-22-21-27-20-4-2/h11-12H,3-10,13-24H2,1-2H3/b12-11-
InChIKeyBTNGHKRGHASIFD-QXMHVHEDSA-N
MW412.66 g/mol
LogP7.01
Rot. Bonds23

About 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate

2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate (PubChem CID 88956747) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
PubChem CID88956747
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCC
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)29-24-23-28-22-21-27-20-4-2/h11-12H,3-10,13-24H2,1-2H3/b12-11-
InChIKeyBTNGHKRGHASIFD-QXMHVHEDSA-N
XLogP7.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.01
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

2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513

Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate (CID 88956747) is 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCC.
What is the InChIKey of 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate?
The InChIKey is BTNGHKRGHASIFD-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)29-24-23-28-22-21-27-20-4-2/h11-12H,3-10,13-24H2,1-2H3/b12-11-.
What are the key properties of 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate?
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate has a molecular weight of 412.66 g/mol, XLogP of 7.01, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 88956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).