(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid

C14H28O3 — CID 161004203

IUPAC(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
SMILESC.CC(=O)/C(C)=C/C(C)C.CC(C)CC(=O)O
InChIInChI=1S/C8H14O.C5H10O2.CH4/c1-6(2)5-7(3)8(4)9;1-4(2)3-5(6)7;/h5-6H,1-4H3;4H,3H2,1-2H3,(H,6,7);1H4/b7-5+;;
InChIKeyTWHDJCYXNXZFDH-WVKUUHRJSA-N
MW244.38 g/mol
LogP3.93
Rot. Bonds4

About (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid

(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid (PubChem CID 161004203) has the molecular formula C14H28O3 and a molecular weight of 244.38 g/mol. Its IUPAC name is (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid.

Molecular Properties

Compound Name(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
PubChem CID161004203
Molecular FormulaC14H28O3
Molecular Weight244.38 g/mol
Exact Mass244.20
IUPAC Name(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
SMILESC.CC(=O)/C(C)=C/C(C)C.CC(C)CC(=O)O
InChIInChI=1S/C8H14O.C5H10O2.CH4/c1-6(2)5-7(3)8(4)9;1-4(2)3-5(6)7;/h5-6H,1-4H3;4H,3H2,1-2H3,(H,6,7);1H4/b7-5+;;
InChIKeyTWHDJCYXNXZFDH-WVKUUHRJSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Propan-2-yl)but-2-enoic acid
CID 54006433
2-Isopropyl trans-crotonic acid
CID 5282662
2-Propan-2-ylpent-2-enoic acid
CID 53897723
3-Methyl-2-oxo-3-pentenoic acid
CID 73856915
2-Ethyl-4-methylpentenoic acid
CID 85443458
7-Methyl-3-oxo-octenoic acid
CID 129680377
5,6-Dimethyl-2-methylidenehept-4-enoic acid
CID 135037422
Pregabalin Impurity 243
CID 13699572
(Z)-2-Hexenoic acid, 5-methyl-2-(1-methylethyl)
CID 91748019
(2E)-2-Ethyl-4-methylpent-2-enoic acid
CID 12697066
(4E)-2,5,9-trimethyldeca-4,8-dienoic acid
CID 12923909
(E)-2-propan-2-ylhex-2-enoic acid
CID 15178378

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid?
The IUPAC name of (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid (CID 161004203) is (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid.
What is the SMILES notation for (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid?
The canonical SMILES for (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid is C.CC(=O)/C(C)=C/C(C)C.CC(C)CC(=O)O.
What is the InChIKey of (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid?
The InChIKey is TWHDJCYXNXZFDH-WVKUUHRJSA-N. The full InChI is InChI=1S/C8H14O.C5H10O2.CH4/c1-6(2)5-7(3)8(4)9;1-4(2)3-5(6)7;/h5-6H,1-4H3;4H,3H2,1-2H3,(H,6,7);1H4/b7-5+;;.
What are the key properties of (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid?
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid has a molecular weight of 244.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid is sourced from PubChem (CID 161004203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).