icosoxymethanediol

C21H44O3 — CID 175975847

IUPACicosoxymethanediol
SMILESCCCCCCCCCCCCCCCCCCCCOC(O)O
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h21-23H,2-20H2,1H3
InChIKeyHCTNINZQXSFHCY-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.31
Rot. Bonds20

About icosoxymethanediol

icosoxymethanediol (PubChem CID 175975847) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is icosoxymethanediol.

Molecular Properties

Compound Nameicosoxymethanediol
PubChem CID175975847
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Nameicosoxymethanediol
SMILESCCCCCCCCCCCCCCCCCCCCOC(O)O
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h21-23H,2-20H2,1H3
InChIKeyHCTNINZQXSFHCY-UHFFFAOYSA-N
XLogP6.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-heptacontoxyethanol
CID 169098461
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-pentoxyethanol
CID 19598527
1-undecoxybutan-1-ol
CID 139971924
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-icosoxybutane-1,4-diol
CID 175387447
1-(1-hexoxyethoxy)ethanol
CID 22559456
1-(difluoromethoxy)decane
CID 14400535
2-hexadecoxypropane-1,3-diol
CID 12924931
ethyl-hexoxy-dihydroxyphosphanium
CID 170563061
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662

Frequently Asked Questions

What is the IUPAC name of icosoxymethanediol?
The IUPAC name of icosoxymethanediol (CID 175975847) is icosoxymethanediol.
What is the SMILES notation for icosoxymethanediol?
The canonical SMILES for icosoxymethanediol is CCCCCCCCCCCCCCCCCCCCOC(O)O.
What is the InChIKey of icosoxymethanediol?
The InChIKey is HCTNINZQXSFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h21-23H,2-20H2,1H3.
What are the key properties of icosoxymethanediol?
icosoxymethanediol has a molecular weight of 344.58 g/mol, XLogP of 6.31, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosoxymethanediol is sourced from PubChem (CID 175975847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).