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

C18H40O3 — CID 87122175

IUPACethane-1,2-diol;ethene;1-heptoxyheptane
SMILESC=C.CCCCCCCOCCCCCCC.OCCO
InChIInChI=1S/C14H30O.C2H6O2.C2H4/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;3-1-2-4;1-2/h3-14H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyYWTYZHVMHCPRLK-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.72
Rot. Bonds13

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

ethane-1,2-diol;ethene;1-heptoxyheptane (PubChem CID 87122175) has the molecular formula C18H40O3 and a molecular weight of 304.52 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;1-heptoxyheptane.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;1-heptoxyheptane
PubChem CID87122175
Molecular FormulaC18H40O3
Molecular Weight304.52 g/mol
Exact Mass304.30
IUPAC Nameethane-1,2-diol;ethene;1-heptoxyheptane
SMILESC=C.CCCCCCCOCCCCCCC.OCCO
InChIInChI=1S/C14H30O.C2H6O2.C2H4/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;3-1-2-4;1-2/h3-14H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyYWTYZHVMHCPRLK-UHFFFAOYSA-N
XLogP4.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.72
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-hexoxyhexane
CID 87095101
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-heptoxyheptane?
The IUPAC name of ethane-1,2-diol;ethene;1-heptoxyheptane (CID 87122175) is ethane-1,2-diol;ethene;1-heptoxyheptane.
What is the SMILES notation for ethane-1,2-diol;ethene;1-heptoxyheptane?
The canonical SMILES for ethane-1,2-diol;ethene;1-heptoxyheptane is C=C.CCCCCCCOCCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;1-heptoxyheptane?
The InChIKey is YWTYZHVMHCPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O.C2H6O2.C2H4/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;3-1-2-4;1-2/h3-14H2,1-2H3;3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;1-heptoxyheptane?
ethane-1,2-diol;ethene;1-heptoxyheptane has a molecular weight of 304.52 g/mol, XLogP of 4.72, 13 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-heptoxyheptane is sourced from PubChem (CID 87122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).