2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene

C30H54O9 — CID 23571746

IUPAC2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene
SMILESC=C(C)CCCCCC(COCCOCOC(=C)C)(COCCOCOC(=C)C)COCCOCOC(=C)C
InChIInChI=1S/C30H54O9/c1-26(2)12-10-9-11-13-30(20-31-14-17-34-23-37-27(3)4,21-32-15-18-35-24-38-28(5)6)22-33-16-19-36-25-39-29(7)8/h1,3,5,7,9-25H2,2,4,6,8H3
InChIKeyXHBCGZHPGPGSSI-UHFFFAOYSA-N
MW558.75 g/mol
LogP6.12
Rot. Bonds30

About 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene

2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene (PubChem CID 23571746) has the molecular formula C30H54O9 and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene.

Molecular Properties

Compound Name2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene
PubChem CID23571746
Molecular FormulaC30H54O9
Molecular Weight558.75 g/mol
Exact Mass558.38
IUPAC Name2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene
SMILESC=C(C)CCCCCC(COCCOCOC(=C)C)(COCCOCOC(=C)C)COCCOCOC(=C)C
InChIInChI=1S/C30H54O9/c1-26(2)12-10-9-11-13-30(20-31-14-17-34-23-37-27(3)4,21-32-15-18-35-24-38-28(5)6)22-33-16-19-36-25-39-29(7)8/h1,3,5,7,9-25H2,2,4,6,8H3
InChIKeyXHBCGZHPGPGSSI-UHFFFAOYSA-N
XLogP6.12
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene?
The IUPAC name of 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene (CID 23571746) is 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene.
What is the SMILES notation for 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene?
The canonical SMILES for 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene is C=C(C)CCCCCC(COCCOCOC(=C)C)(COCCOCOC(=C)C)COCCOCOC(=C)C.
What is the InChIKey of 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene?
The InChIKey is XHBCGZHPGPGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O9/c1-26(2)12-10-9-11-13-30(20-31-14-17-34-23-37-27(3)4,21-32-15-18-35-24-38-28(5)6)22-33-16-19-36-25-39-29(7)8/h1,3,5,7,9-25H2,2,4,6,8H3.
What are the key properties of 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene?
2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene has a molecular weight of 558.75 g/mol, XLogP of 6.12, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene is sourced from PubChem (CID 23571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).