[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate

C39H71NO6 — CID 71604049

IUPAC[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCC(CCCCCCOC(=O)CC(C)CCC=C(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C39H71NO6/c1-32(2)20-17-22-34(5)30-38(42)44-28-15-11-9-13-24-36(46-37(41)26-19-27-40(7)8)25-14-10-12-16-29-45-39(43)31-35(6)23-18-21-33(3)4/h20-21,34-36H,9-19,22-31H2,1-8H3
InChIKeyCMFFXEQTYLWJMD-UHFFFAOYSA-N
MW650.00 g/mol
LogP9.77
Rot. Bonds29

About [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate

[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate (PubChem CID 71604049) has the molecular formula C39H71NO6 and a molecular weight of 650.00 g/mol. Its IUPAC name is [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
PubChem CID71604049
Molecular FormulaC39H71NO6
Molecular Weight650.00 g/mol
Exact Mass649.53
IUPAC Name[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCC(CCCCCCOC(=O)CC(C)CCC=C(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C39H71NO6/c1-32(2)20-17-22-34(5)30-38(42)44-28-15-11-9-13-24-36(46-37(41)26-19-27-40(7)8)25-14-10-12-16-29-45-39(43)31-35(6)23-18-21-33(3)4/h20-21,34-36H,9-19,22-31H2,1-8H3
InChIKeyCMFFXEQTYLWJMD-UHFFFAOYSA-N
XLogP9.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.00
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate with MolForge

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Related Compounds

12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
CID 140930223
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate
CID 146497046
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864

Frequently Asked Questions

What is the IUPAC name of [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate?
The IUPAC name of [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate (CID 71604049) is [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate.
What is the SMILES notation for [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate?
The canonical SMILES for [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=O)OCCCCCCC(CCCCCCOC(=O)CC(C)CCC=C(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate?
The InChIKey is CMFFXEQTYLWJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO6/c1-32(2)20-17-22-34(5)30-38(42)44-28-15-11-9-13-24-36(46-37(41)26-19-27-40(7)8)25-14-10-12-16-29-45-39(43)31-35(6)23-18-21-33(3)4/h20-21,34-36H,9-19,22-31H2,1-8H3.
What are the key properties of [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate?
[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate has a molecular weight of 650.00 g/mol, XLogP of 9.77, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 71604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).