6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate

C13H22O4 — CID 134916458

IUPAC6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate
SMILESCCCCOC(=O)CC/C(C)=C/C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-6-9-17-12(14)8-7-11(3)10-13(15)16-5-2/h10H,4-9H2,1-3H3/b11-10+
InChIKeyMTJQGRNGBJRYBR-ZHACJKMWSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds8

About 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate

6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate (PubChem CID 134916458) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate
PubChem CID134916458
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate
SMILESCCCCOC(=O)CC/C(C)=C/C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-6-9-17-12(14)8-7-11(3)10-13(15)16-5-2/h10H,4-9H2,1-3H3/b11-10+
InChIKeyMTJQGRNGBJRYBR-ZHACJKMWSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614

Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate?
The IUPAC name of 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate (CID 134916458) is 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate.
What is the SMILES notation for 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate?
The canonical SMILES for 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate is CCCCOC(=O)CC/C(C)=C/C(=O)OCC.
What is the InChIKey of 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate?
The InChIKey is MTJQGRNGBJRYBR-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-6-9-17-12(14)8-7-11(3)10-13(15)16-5-2/h10H,4-9H2,1-3H3/b11-10+.
What are the key properties of 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate?
6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 1-O-ethyl (E)-3-methylhex-2-enedioate is sourced from PubChem (CID 134916458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).