2,3-dimethylbutan-2-yl 2-methylhept-5-enoate

C14H26O2 — CID 141089805

IUPAC2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
SMILESCC=CCCC(C)C(=O)OC(C)(C)C(C)C
InChIInChI=1S/C14H26O2/c1-7-8-9-10-12(4)13(15)16-14(5,6)11(2)3/h7-8,11-12H,9-10H2,1-6H3
InChIKeyWUHSUNMGCHEQNZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds6

About 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate

2,3-dimethylbutan-2-yl 2-methylhept-5-enoate (PubChem CID 141089805) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
PubChem CID141089805
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
SMILESCC=CCCC(C)C(=O)OC(C)(C)C(C)C
InChIInChI=1S/C14H26O2/c1-7-8-9-10-12(4)13(15)16-14(5,6)11(2)3/h7-8,11-12H,9-10H2,1-6H3
InChIKeyWUHSUNMGCHEQNZ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate?
The IUPAC name of 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate (CID 141089805) is 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate?
The canonical SMILES for 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate is CC=CCCC(C)C(=O)OC(C)(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate?
The InChIKey is WUHSUNMGCHEQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-9-10-12(4)13(15)16-14(5,6)11(2)3/h7-8,11-12H,9-10H2,1-6H3.
What are the key properties of 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate?
2,3-dimethylbutan-2-yl 2-methylhept-5-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl 2-methylhept-5-enoate is sourced from PubChem (CID 141089805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).