ethane-1,2-diol;ethene;1-hexoxyhexane

C16H36O3 — CID 87095101

IUPACethane-1,2-diol;ethene;1-hexoxyhexane
SMILESC=C.CCCCCCOCCCCCC.OCCO
InChIInChI=1S/C12H26O.C2H6O2.C2H4/c1-3-5-7-9-11-13-12-10-8-6-4-2;3-1-2-4;1-2/h3-12H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyLQRDAPYPNJYNET-UHFFFAOYSA-N
MW276.46 g/mol
LogP3.94
Rot. Bonds11

About ethane-1,2-diol;ethene;1-hexoxyhexane

ethane-1,2-diol;ethene;1-hexoxyhexane (PubChem CID 87095101) has the molecular formula C16H36O3 and a molecular weight of 276.46 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;1-hexoxyhexane.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;1-hexoxyhexane
PubChem CID87095101
Molecular FormulaC16H36O3
Molecular Weight276.46 g/mol
Exact Mass276.27
IUPAC Nameethane-1,2-diol;ethene;1-hexoxyhexane
SMILESC=C.CCCCCCOCCCCCC.OCCO
InChIInChI=1S/C12H26O.C2H6O2.C2H4/c1-3-5-7-9-11-13-12-10-8-6-4-2;3-1-2-4;1-2/h3-12H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyLQRDAPYPNJYNET-UHFFFAOYSA-N
XLogP3.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173013653
ethane-1,2-diol;ethene;1-heptoxyheptane
CID 87122175
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173005650
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
ethane-1,2-diol;2-octoxyethanol
CID 87517178
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
ethene;1-octoxyoctane;hydrate
CID 174394810

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;1-hexoxyhexane?
The IUPAC name of ethane-1,2-diol;ethene;1-hexoxyhexane (CID 87095101) is ethane-1,2-diol;ethene;1-hexoxyhexane.
What is the SMILES notation for ethane-1,2-diol;ethene;1-hexoxyhexane?
The canonical SMILES for ethane-1,2-diol;ethene;1-hexoxyhexane is C=C.CCCCCCOCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;1-hexoxyhexane?
The InChIKey is LQRDAPYPNJYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C2H6O2.C2H4/c1-3-5-7-9-11-13-12-10-8-6-4-2;3-1-2-4;1-2/h3-12H2,1-2H3;3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;1-hexoxyhexane?
ethane-1,2-diol;ethene;1-hexoxyhexane has a molecular weight of 276.46 g/mol, XLogP of 3.94, 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;ethene;1-hexoxyhexane is sourced from PubChem (CID 87095101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).