3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate

C49H90O2 — CID 91084030

IUPAC3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)C(C)C(C)C(=O)OCCC(C)C(C)C
InChIInChI=1S/C49H90O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(46(6)47(7)49(50)51-43-42-45(5)44(3)4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,44-48H,8-15,20-21,26-43H2,1-7H3
InChIKeyHNIDDTLHJGQEDY-UHFFFAOYSA-N
MW711.26 g/mol
LogP16.51
Rot. Bonds37

About 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate

3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate (PubChem CID 91084030) has the molecular formula C49H90O2 and a molecular weight of 711.26 g/mol. Its IUPAC name is 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate.

Molecular Properties

Compound Name3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate
PubChem CID91084030
Molecular FormulaC49H90O2
Molecular Weight711.26 g/mol
Exact Mass710.69
IUPAC Name3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)C(C)C(C)C(=O)OCCC(C)C(C)C
InChIInChI=1S/C49H90O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(46(6)47(7)49(50)51-43-42-45(5)44(3)4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,44-48H,8-15,20-21,26-43H2,1-7H3
InChIKeyHNIDDTLHJGQEDY-UHFFFAOYSA-N
XLogP16.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.26
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
CID 134500817
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
2-methylicosa-11,14-dienamide
CID 175746328
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
CID 23175817
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] carbamate
CID 175092094
dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
CID 118876492
butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
CID 140702492

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate?
The IUPAC name of 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate (CID 91084030) is 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate.
What is the SMILES notation for 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate?
The canonical SMILES for 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)C(C)C(C)C(=O)OCCC(C)C(C)C.
What is the InChIKey of 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate?
The InChIKey is HNIDDTLHJGQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90O2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(46(6)47(7)49(50)51-43-42-45(5)44(3)4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,44-48H,8-15,20-21,26-43H2,1-7H3.
What are the key properties of 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate?
3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate has a molecular weight of 711.26 g/mol, XLogP of 16.51, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate is sourced from PubChem (CID 91084030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).