2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one

C33H64O5 — CID 150972164

IUPAC2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one
SMILESC=C(C)C(=O)C(CCCCCCC)CCOCCCC(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C33H64O5/c1-8-13-15-17-19-21-24-31(33(36-10-3,37-11-4)38-12-5)25-22-27-35-28-26-30(32(34)29(6)7)23-20-18-16-14-9-2/h30-31H,6,8-28H2,1-5,7H3
InChIKeyLOIIKSZNKURMTJ-UHFFFAOYSA-N
MW540.87 g/mol
LogP9.43
Rot. Bonds29

About 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one

2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one (PubChem CID 150972164) has the molecular formula C33H64O5 and a molecular weight of 540.87 g/mol. Its IUPAC name is 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one
PubChem CID150972164
Molecular FormulaC33H64O5
Molecular Weight540.87 g/mol
Exact Mass540.48
IUPAC Name2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one
SMILESC=C(C)C(=O)C(CCCCCCC)CCOCCCC(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C33H64O5/c1-8-13-15-17-19-21-24-31(33(36-10-3,37-11-4)38-12-5)25-22-27-35-28-26-30(32(34)29(6)7)23-20-18-16-14-9-2/h30-31H,6,8-28H2,1-5,7H3
InChIKeyLOIIKSZNKURMTJ-UHFFFAOYSA-N
XLogP9.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.87
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one?
The IUPAC name of 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one (CID 150972164) is 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one.
What is the SMILES notation for 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one?
The canonical SMILES for 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one is C=C(C)C(=O)C(CCCCCCC)CCOCCCC(CCCCCCCC)C(OCC)(OCC)OCC.
What is the InChIKey of 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one?
The InChIKey is LOIIKSZNKURMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O5/c1-8-13-15-17-19-21-24-31(33(36-10-3,37-11-4)38-12-5)25-22-27-35-28-26-30(32(34)29(6)7)23-20-18-16-14-9-2/h30-31H,6,8-28H2,1-5,7H3.
What are the key properties of 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one?
2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one has a molecular weight of 540.87 g/mol, XLogP of 9.43, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[4-(triethoxymethyl)dodecoxy]ethyl]undec-1-en-3-one is sourced from PubChem (CID 150972164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).