4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol

C26H54O4 — CID 173116250

IUPAC4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOC(COC)C(CCC)CC(O)CO
InChIInChI=1S/C26H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-26(23-29-3)24(19-5-2)21-25(28)22-27/h24-28H,4-23H2,1-3H3
InChIKeyWTUGXIFQGOZNTD-UHFFFAOYSA-N
MW430.71 g/mol
LogP6.66
Rot. Bonds24

About 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol

4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol (PubChem CID 173116250) has the molecular formula C26H54O4 and a molecular weight of 430.71 g/mol. Its IUPAC name is 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol.

Molecular Properties

Compound Name4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol
PubChem CID173116250
Molecular FormulaC26H54O4
Molecular Weight430.71 g/mol
Exact Mass430.40
IUPAC Name4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOC(COC)C(CCC)CC(O)CO
InChIInChI=1S/C26H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-26(23-29-3)24(19-5-2)21-25(28)22-27/h24-28H,4-23H2,1-3H3
InChIKeyWTUGXIFQGOZNTD-UHFFFAOYSA-N
XLogP6.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-tetradecoxydodecane-1,2-diol
CID 87328817
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
CID 87374955
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
3-amino-2-hexoxy-4-methoxybutan-1-ol
CID 114358118
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944

Frequently Asked Questions

What is the IUPAC name of 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol?
The IUPAC name of 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol (CID 173116250) is 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol.
What is the SMILES notation for 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol?
The canonical SMILES for 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol is CCCCCCCCCCCCCCCCOC(COC)C(CCC)CC(O)CO.
What is the InChIKey of 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol?
The InChIKey is WTUGXIFQGOZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-26(23-29-3)24(19-5-2)21-25(28)22-27/h24-28H,4-23H2,1-3H3.
What are the key properties of 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol?
4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol has a molecular weight of 430.71 g/mol, XLogP of 6.66, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexadecoxy-2-methoxyethyl)heptane-1,2-diol is sourced from PubChem (CID 173116250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).