[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate

C17H29NO4 — CID 88563900

IUPAC[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
SMILESC/C=C\CC(CC(=O)OC/C=C/C)OC(=O)CCCN(C)C
InChIInChI=1S/C17H29NO4/c1-5-7-10-15(14-17(20)21-13-8-6-2)22-16(19)11-9-12-18(3)4/h5-8,15H,9-14H2,1-4H3/b7-5-,8-6+
InChIKeyHCHSBOBWUHHSIJ-CGXWXWIYSA-N
MW311.42 g/mol
LogP2.72
Rot. Bonds11

About [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate

[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate (PubChem CID 88563900) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
PubChem CID88563900
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
SMILESC/C=C\CC(CC(=O)OC/C=C/C)OC(=O)CCCN(C)C
InChIInChI=1S/C17H29NO4/c1-5-7-10-15(14-17(20)21-13-8-6-2)22-16(19)11-9-12-18(3)4/h5-8,15H,9-14H2,1-4H3/b7-5-,8-6+
InChIKeyHCHSBOBWUHHSIJ-CGXWXWIYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate with MolForge

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Related Compounds

[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
CID 88563891
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
CID 88563893
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
CID 175901710
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029
[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate?
The IUPAC name of [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate (CID 88563900) is [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate.
What is the SMILES notation for [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate?
The canonical SMILES for [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate is C/C=C\CC(CC(=O)OC/C=C/C)OC(=O)CCCN(C)C.
What is the InChIKey of [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate?
The InChIKey is HCHSBOBWUHHSIJ-CGXWXWIYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-5-7-10-15(14-17(20)21-13-8-6-2)22-16(19)11-9-12-18(3)4/h5-8,15H,9-14H2,1-4H3/b7-5-,8-6+.
What are the key properties of [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate?
[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate has a molecular weight of 311.42 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate is sourced from PubChem (CID 88563900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).