[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate

C28H52O2 — CID 68818540

IUPAC[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/C1=C/C(C)CCCCCCCCCCCC1
InChIInChI=1S/C28H52O2/c1-3-4-5-6-7-10-15-18-21-24-28(29)30-27-23-20-17-14-12-9-8-11-13-16-19-22-26(2)25-27/h25-26H,3-24H2,1-2H3/b27-25+
InChIKeyDLTIDXGVADDKEY-IMVLJIQESA-N
MW420.72 g/mol
LogP9.67
Rot. Bonds11

About [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate

[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate (PubChem CID 68818540) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate.

Molecular Properties

Compound Name[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
PubChem CID68818540
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/C1=C/C(C)CCCCCCCCCCCC1
InChIInChI=1S/C28H52O2/c1-3-4-5-6-7-10-15-18-21-24-28(29)30-27-23-20-17-14-12-9-8-11-13-16-19-22-26(2)25-27/h25-26H,3-24H2,1-2H3/b27-25+
InChIKeyDLTIDXGVADDKEY-IMVLJIQESA-N
XLogP9.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclopentadecen-1-yl) pentanoate
CID 68817888
(3-methylcyclopentadecen-1-yl) butanoate
CID 68818629
(3-methylcycloocten-1-yl) acetate
CID 73165739
(3-oxocyclohexen-1-yl) nonanoate
CID 91181212
cyclohexen-1-yl 6-propoxyhexanoate
CID 134561716
cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
cyclohexen-1-yl 5-ethoxypentanoate
CID 134561572

Frequently Asked Questions

What is the IUPAC name of [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate?
The IUPAC name of [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate (CID 68818540) is [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate.
What is the SMILES notation for [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate?
The canonical SMILES for [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate is CCCCCCCCCCCC(=O)O/C1=C/C(C)CCCCCCCCCCCC1.
What is the InChIKey of [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate?
The InChIKey is DLTIDXGVADDKEY-IMVLJIQESA-N. The full InChI is InChI=1S/C28H52O2/c1-3-4-5-6-7-10-15-18-21-24-28(29)30-27-23-20-17-14-12-9-8-11-13-16-19-22-26(2)25-27/h25-26H,3-24H2,1-2H3/b27-25+.
What are the key properties of [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate?
[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate has a molecular weight of 420.72 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-methylcyclopentadecen-1-yl] dodecanoate is sourced from PubChem (CID 68818540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).