[(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate

C15H26O2 — CID 76965638

IUPAC[(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@@H](C)CCOC(=O)C=C(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3/t14-/m1/s1
InChIKeyDCEUMOZSMAUPSP-CQSZACIVSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate

[(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate (PubChem CID 76965638) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate
PubChem CID76965638
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@@H](C)CCOC(=O)C=C(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3/t14-/m1/s1
InChIKeyDCEUMOZSMAUPSP-CQSZACIVSA-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 [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate?
The IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate (CID 76965638) is [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate?
The canonical SMILES for [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate is CC(C)=CCC[C@@H](C)CCOC(=O)C=C(C)C.
What is the InChIKey of [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate?
The InChIKey is DCEUMOZSMAUPSP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,11,14H,6,8-10H2,1-5H3/t14-/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate?
[(3R)-3,7-dimethyloct-6-enyl] 3-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 [(3R)-3,7-dimethyloct-6-enyl] 3-methylbut-2-enoate is sourced from PubChem (CID 76965638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).