CID 58827406

C22H34O3 — CID 58827406

IUPAC—
SMILES[CH]OCC(COc1ccc(CCCCCCCCC)cc1)OCC=C
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-19-22(18-23-3)24-17-5-2/h3,5,13-16,22H,2,4,6-12,17-19H2,1H3
InChIKeyZHWFIGDMQWUTAQ-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.61
Rot. Bonds16

About CID 58827406

CID 58827406 (PubChem CID 58827406) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol.

Molecular Properties

Compound NameCID 58827406
PubChem CID58827406
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name—
SMILES[CH]OCC(COc1ccc(CCCCCCCCC)cc1)OCC=C
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-19-22(18-23-3)24-17-5-2/h3,5,13-16,22H,2,4,6-12,17-19H2,1H3
InChIKeyZHWFIGDMQWUTAQ-UHFFFAOYSA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.61
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

1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
CID 158921135
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
1-dodecyl-4-ethenoxybenzene
CID 174857999
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
1-hexoxy-4-pentylbenzene
CID 54277450
CID 59959489
CID 59959489
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896

Frequently Asked Questions

What is the IUPAC name of CID 58827406?
The IUPAC name of CID 58827406 (CID 58827406) is not available.
What is the SMILES notation for CID 58827406?
The canonical SMILES for CID 58827406 is [CH]OCC(COc1ccc(CCCCCCCCC)cc1)OCC=C.
What is the InChIKey of CID 58827406?
The InChIKey is ZHWFIGDMQWUTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-19-22(18-23-3)24-17-5-2/h3,5,13-16,22H,2,4,6-12,17-19H2,1H3.
What are the key properties of CID 58827406?
CID 58827406 has a molecular weight of 346.51 g/mol, XLogP of 5.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58827406 is sourced from PubChem (CID 58827406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).