1-(2-heptadecoxyethoxy)hexadecan-1-ol

C35H72O3 — CID 164522855

IUPAC1-(2-heptadecoxyethoxy)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCOCCOC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37-33-34-38-35(36)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3
InChIKeyMOQGTTVGEVHGGY-UHFFFAOYSA-N
MW540.96 g/mol
LogP11.69
Rot. Bonds34

About 1-(2-heptadecoxyethoxy)hexadecan-1-ol

1-(2-heptadecoxyethoxy)hexadecan-1-ol (PubChem CID 164522855) has the molecular formula C35H72O3 and a molecular weight of 540.96 g/mol. Its IUPAC name is 1-(2-heptadecoxyethoxy)hexadecan-1-ol.

Molecular Properties

Compound Name1-(2-heptadecoxyethoxy)hexadecan-1-ol
PubChem CID164522855
Molecular FormulaC35H72O3
Molecular Weight540.96 g/mol
Exact Mass540.55
IUPAC Name1-(2-heptadecoxyethoxy)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCOCCOC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37-33-34-38-35(36)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3
InChIKeyMOQGTTVGEVHGGY-UHFFFAOYSA-N
XLogP11.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 511.69
H-Bond Donors ≤ 51
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-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tridecan-1-ol
CID 175685028
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-hexoxyethanol
CID 90068149
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
1-undecoxybutan-1-ol
CID 139971924
1-icosoxybutane-1,4-diol
CID 175387447
1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol
CID 169296789
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptadecoxyethoxy)hexadecan-1-ol?
The IUPAC name of 1-(2-heptadecoxyethoxy)hexadecan-1-ol (CID 164522855) is 1-(2-heptadecoxyethoxy)hexadecan-1-ol.
What is the SMILES notation for 1-(2-heptadecoxyethoxy)hexadecan-1-ol?
The canonical SMILES for 1-(2-heptadecoxyethoxy)hexadecan-1-ol is CCCCCCCCCCCCCCCCCOCCOC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-heptadecoxyethoxy)hexadecan-1-ol?
The InChIKey is MOQGTTVGEVHGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37-33-34-38-35(36)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3.
What are the key properties of 1-(2-heptadecoxyethoxy)hexadecan-1-ol?
1-(2-heptadecoxyethoxy)hexadecan-1-ol has a molecular weight of 540.96 g/mol, XLogP of 11.69, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecoxyethoxy)hexadecan-1-ol is sourced from PubChem (CID 164522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).