[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate

C43H79NO4 — CID 156632776

IUPAC[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O
InChIInChI=1S/C43H79NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-42(40-44(4)5)43(48-41(3)45)47-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyNOPFWOMZAOQYRW-ZPPAUJSGSA-N
MW674.11 g/mol
LogP12.47
Rot. Bonds36

About [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate

[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate (PubChem CID 156632776) has the molecular formula C43H79NO4 and a molecular weight of 674.11 g/mol. Its IUPAC name is [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate.

Molecular Properties

Compound Name[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
PubChem CID156632776
Molecular FormulaC43H79NO4
Molecular Weight674.11 g/mol
Exact Mass673.60
IUPAC Name[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O
InChIInChI=1S/C43H79NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-42(40-44(4)5)43(48-41(3)45)47-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyNOPFWOMZAOQYRW-ZPPAUJSGSA-N
XLogP12.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
[4-[3-(dimethylamino)propanoyloxy]-1,2,5,6-tetrakis[(9Z,12Z)-octadeca-9,12-dienoxy]hexan-3-yl] 3-(dimethylamino)propanoate
CID 129299193
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate
CID 140539187
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate?
The IUPAC name of [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate (CID 156632776) is [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate.
What is the SMILES notation for [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate?
The canonical SMILES for [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate is CCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(OCCCCCCCC/C=C\C/C=C\CCCCC)OC(C)=O.
What is the InChIKey of [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate?
The InChIKey is NOPFWOMZAOQYRW-ZPPAUJSGSA-N. The full InChI is InChI=1S/C43H79NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46-42(40-44(4)5)43(48-41(3)45)47-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate?
[3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate has a molecular weight of 674.11 g/mol, XLogP of 12.47, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] acetate is sourced from PubChem (CID 156632776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).