2-henicos-1-en-2-yloxyhenicos-1-ene

C42H82O — CID 19992658

IUPAC2-henicos-1-en-2-yloxyhenicos-1-ene
SMILESC=C(CCCCCCCCCCCCCCCCCCC)OC(=C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(3)43-42(4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3-40H2,1-2H3
InChIKeyXYBNFTLELQZVBK-UHFFFAOYSA-N
MW603.12 g/mol
LogP16.11
Rot. Bonds38

About 2-henicos-1-en-2-yloxyhenicos-1-ene

2-henicos-1-en-2-yloxyhenicos-1-ene (PubChem CID 19992658) has the molecular formula C42H82O and a molecular weight of 603.12 g/mol. Its IUPAC name is 2-henicos-1-en-2-yloxyhenicos-1-ene.

Molecular Properties

Compound Name2-henicos-1-en-2-yloxyhenicos-1-ene
PubChem CID19992658
Molecular FormulaC42H82O
Molecular Weight603.12 g/mol
Exact Mass602.64
IUPAC Name2-henicos-1-en-2-yloxyhenicos-1-ene
SMILESC=C(CCCCCCCCCCCCCCCCCCC)OC(=C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(3)43-42(4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3-40H2,1-2H3
InChIKeyXYBNFTLELQZVBK-UHFFFAOYSA-N
XLogP16.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 516.11
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

dodec-1-en-2-yl hydrogen carbonate
CID 87655862
2-methoxyicos-1-ene
CID 175283491
1-oct-1-en-2-yloxydodecane
CID 58247133
dec-1-en-2-yl 2,2,2-trifluoroacetate
CID 50900896
2-icos-1-en-2-yloxyethanol
CID 141375140
3-methylidenedecane
CID 21453024
6-methylidenedodecane
CID 21453027
henicos-1-en-2-ol
CID 90735098
6-methylidenetetradecane
CID 21477883
3,8-dimethylidenetetradecane
CID 173410299
7-fluoro-2-(7-fluorohept-1-en-2-yloxy)hept-1-ene
CID 88787978
dec-1-en-2-yl(trimethyl)silane
CID 11665658

Frequently Asked Questions

What is the IUPAC name of 2-henicos-1-en-2-yloxyhenicos-1-ene?
The IUPAC name of 2-henicos-1-en-2-yloxyhenicos-1-ene (CID 19992658) is 2-henicos-1-en-2-yloxyhenicos-1-ene.
What is the SMILES notation for 2-henicos-1-en-2-yloxyhenicos-1-ene?
The canonical SMILES for 2-henicos-1-en-2-yloxyhenicos-1-ene is C=C(CCCCCCCCCCCCCCCCCCC)OC(=C)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-henicos-1-en-2-yloxyhenicos-1-ene?
The InChIKey is XYBNFTLELQZVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(3)43-42(4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h3-40H2,1-2H3.
What are the key properties of 2-henicos-1-en-2-yloxyhenicos-1-ene?
2-henicos-1-en-2-yloxyhenicos-1-ene has a molecular weight of 603.12 g/mol, XLogP of 16.11, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicos-1-en-2-yloxyhenicos-1-ene is sourced from PubChem (CID 19992658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).