1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate

C51H93NO5 — CID 166667700

IUPAC1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OCCCCN(C)C(C)C
InChIInChI=1S/C51H93NO5/c1-8-11-24-33-47(6)40-44-56-50(53)38-29-22-18-14-16-20-27-36-49(55-43-32-31-42-52(7)46(4)5)37-28-21-17-15-19-23-30-39-51(54)57-45-41-48(34-25-12-9-2)35-26-13-10-3/h34,46-49H,2,8,10-11,13-24,26-33,35-45H2,1,3-7H3
InChIKeyREQLMKSXIGSDSP-UHFFFAOYSA-N
MW800.31 g/mol
LogP14.44
Rot. Bonds42

About 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate

1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate (PubChem CID 166667700) has the molecular formula C51H93NO5 and a molecular weight of 800.31 g/mol. Its IUPAC name is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate.

Molecular Properties

Compound Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
PubChem CID166667700
Molecular FormulaC51H93NO5
Molecular Weight800.31 g/mol
Exact Mass799.71
IUPAC Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OCCCCN(C)C(C)C
InChIInChI=1S/C51H93NO5/c1-8-11-24-33-47(6)40-44-56-50(53)38-29-22-18-14-16-20-27-36-49(55-43-32-31-42-52(7)46(4)5)37-28-21-17-15-19-23-30-39-51(54)57-45-41-48(34-25-12-9-2)35-26-13-10-3/h34,46-49H,2,8,10-11,13-24,26-33,35-45H2,1,3-7H3
InChIKeyREQLMKSXIGSDSP-UHFFFAOYSA-N
XLogP14.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.31
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate with MolForge

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Related Compounds

[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667692
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667661
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
CID 166667906
[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667851
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
CID 166667959
bis(3-methyltetradecyl) hexanedioate
CID 177339640
3-methylheptyl octadecanoate
CID 174610316
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate?
The IUPAC name of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate (CID 166667700) is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate.
What is the SMILES notation for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate?
The canonical SMILES for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate is C=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OCCCCN(C)C(C)C.
What is the InChIKey of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate?
The InChIKey is REQLMKSXIGSDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H93NO5/c1-8-11-24-33-47(6)40-44-56-50(53)38-29-22-18-14-16-20-27-36-49(55-43-32-31-42-52(7)46(4)5)37-28-21-17-15-19-23-30-39-51(54)57-45-41-48(34-25-12-9-2)35-26-13-10-3/h34,46-49H,2,8,10-11,13-24,26-33,35-45H2,1,3-7H3.
What are the key properties of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate?
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate has a molecular weight of 800.31 g/mol, XLogP of 14.44, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate is sourced from PubChem (CID 166667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).