ethane-1,2-diol;1-pentoxyheptane

C14H32O3 — CID 175114778

IUPACethane-1,2-diol;1-pentoxyheptane
SMILESCCCCCCCOCCCCC.OCCO
InChIInChI=1S/C12H26O.C2H6O2/c1-3-5-7-8-10-12-13-11-9-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2
InChIKeyVQTVBNPLEKVETJ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.13
Rot. Bonds11

About ethane-1,2-diol;1-pentoxyheptane

ethane-1,2-diol;1-pentoxyheptane (PubChem CID 175114778) has the molecular formula C14H32O3 and a molecular weight of 248.41 g/mol. Its IUPAC name is ethane-1,2-diol;1-pentoxyheptane.

Molecular Properties

Compound Nameethane-1,2-diol;1-pentoxyheptane
PubChem CID175114778
Molecular FormulaC14H32O3
Molecular Weight248.41 g/mol
Exact Mass248.24
IUPAC Nameethane-1,2-diol;1-pentoxyheptane
SMILESCCCCCCCOCCCCC.OCCO
InChIInChI=1S/C12H26O.C2H6O2/c1-3-5-7-8-10-12-13-11-9-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2
InChIKeyVQTVBNPLEKVETJ-UHFFFAOYSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;1-pentoxyheptane 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

ethane-1,2-diol;2-octoxyethanol
CID 87517178
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173013653
ethane-1,2-diol;ethene;1-heptoxyheptane
CID 87122175
ethane-1,2-diol;ethene;1-hexoxyhexane
CID 87095101
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173005650
tetrakis(ethane-1,2-diol);silane;2-tridecoxyethanol
CID 175031479
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981
2-tetradecoxyethanol
CID 16491
2-dodecoxyethanol
CID 24750
2-heptoxyethanol
CID 23889
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;1-nonoxynonane
CID 22211981

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-pentoxyheptane?
The IUPAC name of ethane-1,2-diol;1-pentoxyheptane (CID 175114778) is ethane-1,2-diol;1-pentoxyheptane.
What is the SMILES notation for ethane-1,2-diol;1-pentoxyheptane?
The canonical SMILES for ethane-1,2-diol;1-pentoxyheptane is CCCCCCCOCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;1-pentoxyheptane?
The InChIKey is VQTVBNPLEKVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C2H6O2/c1-3-5-7-8-10-12-13-11-9-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-pentoxyheptane?
ethane-1,2-diol;1-pentoxyheptane has a molecular weight of 248.41 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-pentoxyheptane is sourced from PubChem (CID 175114778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).