[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate

C19H31NO6 — CID 88563891

IUPAC[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
SMILESCC(=O)OC/C=C\CC(C/C=C\COC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C19H31NO6/c1-16(21)24-14-7-5-10-18(11-6-8-15-25-17(2)22)26-19(23)12-9-13-20(3)4/h5-8,18H,9-15H2,1-4H3/b7-5-,8-6-
InChIKeyWVRWVHMBRPVSEC-SFECMWDFSA-N
MW369.46 g/mol
LogP2.26
Rot. Bonds13

About [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate

[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate (PubChem CID 88563891) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
PubChem CID88563891
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate
SMILESCC(=O)OC/C=C\CC(C/C=C\COC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C19H31NO6/c1-16(21)24-14-7-5-10-18(11-6-8-15-25-17(2)22)26-19(23)12-9-13-20(3)4/h5-8,18H,9-15H2,1-4H3/b7-5-,8-6-
InChIKeyWVRWVHMBRPVSEC-SFECMWDFSA-N
XLogP2.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-acetyloxy-8,12-dimethylnonadec-2-en-5-yl] 4-(dimethylamino)butanoate
CID 88563893
[(E)-but-2-enyl] (Z)-3-[4-(dimethylamino)butanoyloxy]hept-5-enoate
CID 88563900
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
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
bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 165094923
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029

Frequently Asked Questions

What is the IUPAC name of [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate (CID 88563891) is [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate is CC(=O)OC/C=C\CC(C/C=C\COC(C)=O)OC(=O)CCCN(C)C.
What is the InChIKey of [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate?
The InChIKey is WVRWVHMBRPVSEC-SFECMWDFSA-N. The full InChI is InChI=1S/C19H31NO6/c1-16(21)24-14-7-5-10-18(11-6-8-15-25-17(2)22)26-19(23)12-9-13-20(3)4/h5-8,18H,9-15H2,1-4H3/b7-5-,8-6-.
What are the key properties of [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate?
[(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate has a molecular weight of 369.46 g/mol, XLogP of 2.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,7Z)-1,9-diacetyloxynona-2,7-dien-5-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 88563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).