2-heptoxyethanol

C9H20O2 — CID 23889

IUPAC2-heptoxyethanol
SMILESCCCCCCCOCCO
InChIInChI=1S/C9H20O2/c1-2-3-4-5-6-8-11-9-7-10/h10H,2-9H2,1H3
InChIKeyQJTOHHRPYAVWOO-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.97
Rot. Bonds8

About 2-heptoxyethanol

2-heptoxyethanol (PubChem CID 23889) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-heptoxyethanol.

Molecular Properties

Compound Name2-heptoxyethanol
PubChem CID23889
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2-heptoxyethanol
SMILESCCCCCCCOCCO
InChIInChI=1S/C9H20O2/c1-2-3-4-5-6-8-11-9-7-10/h10H,2-9H2,1H3
InChIKeyQJTOHHRPYAVWOO-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptoxyethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-dodecoxyethanol
CID 24750
2-tetradecoxyethanol
CID 16491
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-heptadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 15607546
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595918
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594676
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595729
2-[2-(12-octadecoxydodecoxy)ethoxy]ethanol
CID 169016922
ethane-1,2-diol;2-octoxyethanol
CID 87517178
2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol
CID 4639427
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;1-nonoxynonane
CID 22211981
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-pentadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139597034
2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;hydrobromide
CID 172741236

Frequently Asked Questions

What is the IUPAC name of 2-heptoxyethanol?
The IUPAC name of 2-heptoxyethanol (CID 23889) is 2-heptoxyethanol.
What is the SMILES notation for 2-heptoxyethanol?
The canonical SMILES for 2-heptoxyethanol is CCCCCCCOCCO.
What is the InChIKey of 2-heptoxyethanol?
The InChIKey is QJTOHHRPYAVWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-2-3-4-5-6-8-11-9-7-10/h10H,2-9H2,1H3.
What are the key properties of 2-heptoxyethanol?
2-heptoxyethanol has a molecular weight of 160.26 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxyethanol is sourced from PubChem (CID 23889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).