3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene

C40H78O — CID 149436977

IUPAC3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene
SMILESCCCCCCCCCCCCCCCC(C=COC=CC(CC)CCCCCCCCCCCCCCC)CC
InChIInChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7-3)35-37-41-38-36-40(8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyGWNOPOPTBZJZMO-UHFFFAOYSA-N
MW575.06 g/mol
LogP15.05
Rot. Bonds34

About 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene

3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene (PubChem CID 149436977) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene.

Molecular Properties

Compound Name3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene
PubChem CID149436977
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene
SMILESCCCCCCCCCCCCCCCC(C=COC=CC(CC)CCCCCCCCCCCCCCC)CC
InChIInChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7-3)35-37-41-38-36-40(8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3
InChIKeyGWNOPOPTBZJZMO-UHFFFAOYSA-N
XLogP15.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 71428254
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CID 158490711
2-propyloctanethial
CID 57421668
5-ethylnon-3-ene
CID 91177059
5-prop-1-enyltridecane
CID 57064303
9-ethyl-15,15,15-trimethoxypentadec-7-ene
CID 150535991
6-[(E)-prop-1-enyl]undecane
CID 134941128
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CID 91155625

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene?
The IUPAC name of 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene (CID 149436977) is 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene.
What is the SMILES notation for 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene?
The canonical SMILES for 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene is CCCCCCCCCCCCCCCC(C=COC=CC(CC)CCCCCCCCCCCCCCC)CC.
What is the InChIKey of 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene?
The InChIKey is GWNOPOPTBZJZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7-3)35-37-41-38-36-40(8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h35-40H,5-34H2,1-4H3.
What are the key properties of 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene?
3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene has a molecular weight of 575.06 g/mol, XLogP of 15.05, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene is sourced from PubChem (CID 149436977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).