1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate

C11H18O4 — CID 59072768

IUPAC1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](C)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-15-10(12)8-6-5-7-9(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+/t9-/m0/s1
InChIKeyMHPOXBDIQMOMNO-ORZBULNSSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate

1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate (PubChem CID 59072768) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate
PubChem CID59072768
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](C)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-15-10(12)8-6-5-7-9(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+/t9-/m0/s1
InChIKeyMHPOXBDIQMOMNO-ORZBULNSSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl tiglate
CID 6386037
2-Hexenyl 2-methylbutyrate, (2E)-
CID 5352459
2-Hexenyl isovalerate (2E)-
CID 5352460
2-Hexenyl pentanoate, (2E)-
CID 5352974
Hept-2-enyl isovalerate
CID 3023610
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Hex-2-enyl 3-methylbutanoate
CID 111525
Methyl 2-propylpent-2-enoate
CID 10241045
3,7-Dimethyloct-6-enyl but-2-enoate
CID 50024
3,7-Dimethyl-6-octenyl 2-methylisocrotonate
CID 5367752
6-Methyl-3-cyclohexenylmethyl 2-ethyl-2-hexenoate
CID 260975

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate (CID 59072768) is 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate is CCOC(=O)/C=C/CC[C@H](C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate?
The InChIKey is MHPOXBDIQMOMNO-ORZBULNSSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-15-10(12)8-6-5-7-9(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+/t9-/m0/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate?
1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (E,6S)-6-methylhept-2-enedioate is sourced from PubChem (CID 59072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).