3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate

C15H26O2 — CID 5367752

IUPAC3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-
InChIKeyUCFQYMKLDPWFHZ-NSIKDUERSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate

3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate (PubChem CID 5367752) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
PubChem CID5367752
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-
InChIKeyUCFQYMKLDPWFHZ-NSIKDUERSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate (CID 5367752) is 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate?
The InChIKey is UCFQYMKLDPWFHZ-NSIKDUERSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-.
What are the key properties of 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate?
3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5367752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).