CID 175771564

C20H38KO2 — CID 175771564

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC.[K]
InChIInChI=1S/C20H38O2.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;/h11-12H,3-10,13-19H2,1-2H3;/b12-11-;
InChIKeyJXUZGMXPAMERIY-AFEZEDKISA-N
MW349.62 g/mol
LogP6.21
Rot. Bonds16

About CID 175771564

CID 175771564 (PubChem CID 175771564) has the molecular formula C20H38KO2 and a molecular weight of 349.62 g/mol.

Molecular Properties

Compound NameCID 175771564
PubChem CID175771564
Molecular FormulaC20H38KO2
Molecular Weight349.62 g/mol
Exact Mass349.25
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC.[K]
InChIInChI=1S/C20H38O2.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;/h11-12H,3-10,13-19H2,1-2H3;/b12-11-;
InChIKeyJXUZGMXPAMERIY-AFEZEDKISA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.62
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of CID 175771564?
The IUPAC name of CID 175771564 (CID 175771564) is not available.
What is the SMILES notation for CID 175771564?
The canonical SMILES for CID 175771564 is CCCCCCCC/C=C\CCCCCCCC(=O)OCC.[K].
What is the InChIKey of CID 175771564?
The InChIKey is JXUZGMXPAMERIY-AFEZEDKISA-N. The full InChI is InChI=1S/C20H38O2.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;/h11-12H,3-10,13-19H2,1-2H3;/b12-11-;.
What are the key properties of CID 175771564?
CID 175771564 has a molecular weight of 349.62 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175771564 is sourced from PubChem (CID 175771564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).