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

C40H84O3 — CID 173013653

IUPAC1-dodecoxydodecane;ethane-1,2-diol;ethene
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCO
InChIInChI=1S/C24H50O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h3-24H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeySQXKPEMXNWFEJC-UHFFFAOYSA-N
MW613.11 g/mol
LogP13.43
Rot. Bonds23

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

1-dodecoxydodecane;ethane-1,2-diol;ethene (PubChem CID 173013653) has the molecular formula C40H84O3 and a molecular weight of 613.11 g/mol. Its IUPAC name is 1-dodecoxydodecane;ethane-1,2-diol;ethene.

Molecular Properties

Compound Name1-dodecoxydodecane;ethane-1,2-diol;ethene
PubChem CID173013653
Molecular FormulaC40H84O3
Molecular Weight613.11 g/mol
Exact Mass612.64
IUPAC Name1-dodecoxydodecane;ethane-1,2-diol;ethene
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCO
InChIInChI=1S/C24H50O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h3-24H2,1-2H3;3-4H,1-2H2;7*1-2H2
InChIKeySQXKPEMXNWFEJC-UHFFFAOYSA-N
XLogP13.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.11
LogP ≤ 513.43
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

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
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 1-dodecoxydodecane;ethane-1,2-diol;ethene?
The IUPAC name of 1-dodecoxydodecane;ethane-1,2-diol;ethene (CID 173013653) is 1-dodecoxydodecane;ethane-1,2-diol;ethene.
What is the SMILES notation for 1-dodecoxydodecane;ethane-1,2-diol;ethene?
The canonical SMILES for 1-dodecoxydodecane;ethane-1,2-diol;ethene is C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCCCCCCCCCOCCCCCCCCCCCC.OCCO.
What is the InChIKey of 1-dodecoxydodecane;ethane-1,2-diol;ethene?
The InChIKey is SQXKPEMXNWFEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C2H6O2.7C2H4/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4;7*1-2/h3-24H2,1-2H3;3-4H,1-2H2;7*1-2H2.
What are the key properties of 1-dodecoxydodecane;ethane-1,2-diol;ethene?
1-dodecoxydodecane;ethane-1,2-diol;ethene has a molecular weight of 613.11 g/mol, XLogP of 13.43, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;ethane-1,2-diol;ethene is sourced from PubChem (CID 173013653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).