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

C45H82O12 — CID 90842842

IUPAC2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol
SMILESC=C(C)CCCCCC(CO)COCOC(=C)C.C=C(C)CCCCCC(COCCOCOC(=C)C)(COCCOCOC(=C)C)COCCOCOC(=C)C
InChIInChI=1S/C30H54O9.C15H28O3/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;1-13(2)8-6-5-7-9-15(10-16)11-17-12-18-14(3)4/h1,3,5,7,9-25H2,2,4,6,8H3;15-16H,1,3,5-12H2,2,4H3
InChIKeyRHZQPRHONSPELJ-UHFFFAOYSA-N
MW815.14 g/mol
LogP9.77
Rot. Bonds42

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

2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol (PubChem CID 90842842) has the molecular formula C45H82O12 and a molecular weight of 815.14 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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol.

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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol
PubChem CID90842842
Molecular FormulaC45H82O12
Molecular Weight815.14 g/mol
Exact Mass814.58
IUPAC Name2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol
SMILESC=C(C)CCCCCC(CO)COCOC(=C)C.C=C(C)CCCCCC(COCCOCOC(=C)C)(COCCOCOC(=C)C)COCCOCOC(=C)C
InChIInChI=1S/C30H54O9.C15H28O3/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;1-13(2)8-6-5-7-9-15(10-16)11-17-12-18-14(3)4/h1,3,5,7,9-25H2,2,4,6,8H3;15-16H,1,3,5-12H2,2,4H3
InChIKeyRHZQPRHONSPELJ-UHFFFAOYSA-N
XLogP9.77
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.14
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol?
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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol (CID 90842842) is 2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol.
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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol?
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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol is C=C(C)CCCCCC(CO)COCOC(=C)C.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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol?
The InChIKey is RHZQPRHONSPELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O9.C15H28O3/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;1-13(2)8-6-5-7-9-15(10-16)11-17-12-18-14(3)4/h1,3,5,7,9-25H2,2,4,6,8H3;15-16H,1,3,5-12H2,2,4H3.
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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol?
2-methyl-9-[2-(prop-1-en-2-yloxymethoxy)ethoxy]-8,8-bis[2-(prop-1-en-2-yloxymethoxy)ethoxymethyl]non-1-ene;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol has a molecular weight of 815.14 g/mol, XLogP of 9.77, 42 rotatable bonds, 1 hydrogen bond donors, and 12 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;8-methyl-2-(prop-1-en-2-yloxymethoxymethyl)non-8-en-1-ol is sourced from PubChem (CID 90842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).