2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate

C16H26O3 — CID 173081152

IUPAC2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC(=O)C(C)=CC(C)(C)C
InChIInChI=1S/C16H26O3/c1-7-8-9-10-12(2)14(17)19-15(18)13(3)11-16(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyWEVSVWZFJWJKSA-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.19
Rot. Bonds5

About 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate

2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate (PubChem CID 173081152) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate.

Molecular Properties

Compound Name2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
PubChem CID173081152
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
SMILESCCCCC=C(C)C(=O)OC(=O)C(C)=CC(C)(C)C
InChIInChI=1S/C16H26O3/c1-7-8-9-10-12(2)14(17)19-15(18)13(3)11-16(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyWEVSVWZFJWJKSA-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
propyl (E)-2-methylhept-2-enoate
CID 13122849
methyl (E)-2-methylhept-2-enoate
CID 13122847
phosphanyl 2-methylhept-2-enoate
CID 174654525
CID 177343190
CID 177343190
(E)-2,2,4-trimethylnon-4-en-3-one
CID 24828917
methylamino 2-methylhept-2-enoate
CID 174825179
methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
hydroxycarbamoyl 2-methyldodec-2-enoate
CID 173146051

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate?
The IUPAC name of 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate (CID 173081152) is 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate.
What is the SMILES notation for 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate?
The canonical SMILES for 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate is CCCCC=C(C)C(=O)OC(=O)C(C)=CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate?
The InChIKey is WEVSVWZFJWJKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-7-8-9-10-12(2)14(17)19-15(18)13(3)11-16(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate?
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate is sourced from PubChem (CID 173081152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).