[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate

C29H54O4 — CID 152510901

IUPAC[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate
SMILESC=C(CCCCCCC)CC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C29H54O4/c1-5-8-11-14-17-20-26(4)23-27(24-32-28(30)21-18-15-12-9-6-2)25-33-29(31)22-19-16-13-10-7-3/h27H,4-25H2,1-3H3
InChIKeyYFLZLOFVNPLOOF-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.72
Rot. Bonds24

About [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate

[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate (PubChem CID 152510901) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate.

Molecular Properties

Compound Name[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate
PubChem CID152510901
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate
SMILESC=C(CCCCCCC)CC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C29H54O4/c1-5-8-11-14-17-20-26(4)23-27(24-32-28(30)21-18-15-12-9-6-2)25-33-29(31)22-19-16-13-10-7-3/h27H,4-25H2,1-3H3
InChIKeyYFLZLOFVNPLOOF-UHFFFAOYSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.72
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'}

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Rhodinyl butyrate, (+-)-
CID 61093
Isodecyl Oleate
CID 6436737
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Isostearyl Linoleate
CID 16718441
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Lepidiumterpenyl ester
CID 11794320

Frequently Asked Questions

What is the IUPAC name of [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate?
The IUPAC name of [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate (CID 152510901) is [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate.
What is the SMILES notation for [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate?
The canonical SMILES for [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate is C=C(CCCCCCC)CC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate?
The InChIKey is YFLZLOFVNPLOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-8-11-14-17-20-26(4)23-27(24-32-28(30)21-18-15-12-9-6-2)25-33-29(31)22-19-16-13-10-7-3/h27H,4-25H2,1-3H3.
What are the key properties of [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate?
[4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate has a molecular weight of 466.75 g/mol, XLogP of 8.72, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylidene-2-(octanoyloxymethyl)undecyl] octanoate is sourced from PubChem (CID 152510901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).