[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate

C23H44O3 — CID 87726601

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C23H44O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21(24)26-23(5,6)19-20-25-22(2,3)4/h10-11H,7-9,12-20H2,1-6H3/b11-10+
InChIKeyKCUWOGLWYJZWFX-ZHACJKMWSA-N
MW368.60 g/mol
LogP6.99
Rot. Bonds15

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate (PubChem CID 87726601) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
PubChem CID87726601
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
SMILESCCCC/C=C/CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C23H44O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21(24)26-23(5,6)19-20-25-22(2,3)4/h10-11H,7-9,12-20H2,1-6H3/b11-10+
InChIKeyKCUWOGLWYJZWFX-ZHACJKMWSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl (Z)-triacont-21-enoate
CID 132563275
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
[2-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]hexyl] (Z)-octadec-9-enoate
CID 11193911
methyl (E)-hexadec-11-enoate
CID 5364696
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate (CID 87726601) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate is CCCC/C=C/CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)C.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate?
The InChIKey is KCUWOGLWYJZWFX-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H44O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21(24)26-23(5,6)19-20-25-22(2,3)4/h10-11H,7-9,12-20H2,1-6H3/b11-10+.
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate has a molecular weight of 368.60 g/mol, XLogP of 6.99, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate is sourced from PubChem (CID 87726601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).