ethoxycarbonyl octadec-9-enoate

C21H38O4 — CID 173332597

IUPACethoxycarbonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23)24-4-2/h11-12H,3-10,13-19H2,1-2H3
InChIKeyDSDWABLNYIRYFT-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.72
Rot. Bonds16

About ethoxycarbonyl octadec-9-enoate

ethoxycarbonyl octadec-9-enoate (PubChem CID 173332597) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is ethoxycarbonyl octadec-9-enoate.

Molecular Properties

Compound Nameethoxycarbonyl octadec-9-enoate
PubChem CID173332597
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameethoxycarbonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23)24-4-2/h11-12H,3-10,13-19H2,1-2H3
InChIKeyDSDWABLNYIRYFT-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tridecoxycarbonyl docos-13-enoate
CID 173337853
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
CID 175771564
CID 175771564
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl octadec-9-enoate?
The IUPAC name of ethoxycarbonyl octadec-9-enoate (CID 173332597) is ethoxycarbonyl octadec-9-enoate.
What is the SMILES notation for ethoxycarbonyl octadec-9-enoate?
The canonical SMILES for ethoxycarbonyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl octadec-9-enoate?
The InChIKey is DSDWABLNYIRYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23)24-4-2/h11-12H,3-10,13-19H2,1-2H3.
What are the key properties of ethoxycarbonyl octadec-9-enoate?
ethoxycarbonyl octadec-9-enoate has a molecular weight of 354.53 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl octadec-9-enoate is sourced from PubChem (CID 173332597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).