methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one

C33H66O3 — CID 91392375

IUPACmethoxyethane;28-methoxy-2-methyloctacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC.CCOC
InChIInChI=1S/C30H58O2.C3H8O/c1-29(2)30(31)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-32-3;1-3-4-2/h1,4-28H2,2-3H3;3H2,1-2H3
InChIKeySPVXGAHZZTXUST-UHFFFAOYSA-N
MW510.89 g/mol
LogP10.79
Rot. Bonds28

About methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one

methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one (PubChem CID 91392375) has the molecular formula C33H66O3 and a molecular weight of 510.89 g/mol. Its IUPAC name is methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one.

Molecular Properties

Compound Namemethoxyethane;28-methoxy-2-methyloctacos-1-en-3-one
PubChem CID91392375
Molecular FormulaC33H66O3
Molecular Weight510.89 g/mol
Exact Mass510.50
IUPAC Namemethoxyethane;28-methoxy-2-methyloctacos-1-en-3-one
SMILESC=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC.CCOC
InChIInChI=1S/C30H58O2.C3H8O/c1-29(2)30(31)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-32-3;1-3-4-2/h1,4-28H2,2-3H3;3H2,1-2H3
InChIKeySPVXGAHZZTXUST-UHFFFAOYSA-N
XLogP10.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
1,1,15,15-Tetramethoxy-7-methylidenepentadecan-8-one
CID 86058568
1-Methoxyhexadec-15-en-6-one
CID 21588952
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
33-Methoxy-3-methylidenetritriacontan-2-one
CID 57553319
33-Methoxy-2-methyltritriacont-1-en-3-one
CID 57553325
28-Methoxy-2-methyloctacos-1-en-3-one
CID 57957212
(9-Methyl-8-oxodec-9-enyl) 2-methylpropanoate
CID 58298898
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
2-Methyl-10-propan-2-yloxydec-1-en-3-one
CID 58298944
Propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728

Frequently Asked Questions

What is the IUPAC name of methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one?
The IUPAC name of methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one (CID 91392375) is methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one.
What is the SMILES notation for methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one?
The canonical SMILES for methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one is C=C(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC.CCOC.
What is the InChIKey of methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one?
The InChIKey is SPVXGAHZZTXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2.C3H8O/c1-29(2)30(31)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-32-3;1-3-4-2/h1,4-28H2,2-3H3;3H2,1-2H3.
What are the key properties of methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one?
methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one has a molecular weight of 510.89 g/mol, XLogP of 10.79, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethane;28-methoxy-2-methyloctacos-1-en-3-one is sourced from PubChem (CID 91392375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).