[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

C44H82O4 — CID 20838425

IUPAC[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C
InChIInChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)47-39-44(5,6)43(40(3)4)48-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21-,24-22-
InChIKeyVSIQFKJGKNBEFA-SXAUZNKPSA-N
MW675.14 g/mol
LogP14.20
Rot. Bonds35

About [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (PubChem CID 20838425) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
PubChem CID20838425
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C
InChIInChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)47-39-44(5,6)43(40(3)4)48-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21-,24-22-
InChIKeyVSIQFKJGKNBEFA-SXAUZNKPSA-N
XLogP14.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
CID 54417078

Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The IUPAC name of [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (CID 20838425) is [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)(C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C.
What is the InChIKey of [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The InChIKey is VSIQFKJGKNBEFA-SXAUZNKPSA-N. The full InChI is InChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)47-39-44(5,6)43(40(3)4)48-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21-,24-22-.
What are the key properties of [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate has a molecular weight of 675.14 g/mol, XLogP of 14.20, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 20838425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).