methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate

C35H67NO4 — CID 71815122

IUPACmethyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
SMILESCCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H67NO4/c1-5-6-7-8-18-21-24-28-33(40-35(38)31-27-32-36(2)3)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-34(37)39-4/h13,15,33H,5-12,14,16-32H2,1-4H3/b15-13-
InChIKeyAIGOGXRDORBQLA-SQFISAMPSA-N
MW565.92 g/mol
LogP9.96
Rot. Bonds30

About methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate

methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate (PubChem CID 71815122) has the molecular formula C35H67NO4 and a molecular weight of 565.92 g/mol. Its IUPAC name is methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate.

Molecular Properties

Compound Namemethyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
PubChem CID71815122
Molecular FormulaC35H67NO4
Molecular Weight565.92 g/mol
Exact Mass565.51
IUPAC Namemethyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
SMILESCCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H67NO4/c1-5-6-7-8-18-21-24-28-33(40-35(38)31-27-32-36(2)3)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-34(37)39-4/h13,15,33H,5-12,14,16-32H2,1-4H3/b15-13-
InChIKeyAIGOGXRDORBQLA-SQFISAMPSA-N
XLogP9.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate?
The IUPAC name of methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate (CID 71815122) is methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate.
What is the SMILES notation for methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate?
The canonical SMILES for methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate is CCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCC(=O)OC)OC(=O)CCCN(C)C.
What is the InChIKey of methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate?
The InChIKey is AIGOGXRDORBQLA-SQFISAMPSA-N. The full InChI is InChI=1S/C35H67NO4/c1-5-6-7-8-18-21-24-28-33(40-35(38)31-27-32-36(2)3)29-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-34(37)39-4/h13,15,33H,5-12,14,16-32H2,1-4H3/b15-13-.
What are the key properties of methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate?
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate has a molecular weight of 565.92 g/mol, XLogP of 9.96, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate is sourced from PubChem (CID 71815122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).