3-methylbuta-1,3-dienyl tetradecanoate

C19H34O2 — CID 163397981

IUPAC3-methylbuta-1,3-dienyl tetradecanoate
SMILESC=C(C)C=COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C19H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h16-17H,2,4-15H2,1,3H3
InChIKeyAHGSXMASJFJQCY-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.32
Rot. Bonds14

About 3-methylbuta-1,3-dienyl tetradecanoate

3-methylbuta-1,3-dienyl tetradecanoate (PubChem CID 163397981) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienyl tetradecanoate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienyl tetradecanoate
PubChem CID163397981
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name3-methylbuta-1,3-dienyl tetradecanoate
SMILESC=C(C)C=COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C19H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h16-17H,2,4-15H2,1,3H3
InChIKeyAHGSXMASJFJQCY-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methylbuta-1,3-dienyl 6,6-dimethylheptanoate
CID 156803685
azane;[(E)-but-1-enyl] octadecanoate;ethene
CID 173420288
[(E)-prop-1-enyl] dodecanoate
CID 140543660
prop-1-enyl dodecanoate
CID 87388098
formyl docosanoate
CID 87130713
formyl heptanoate
CID 57242473
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
docos-1-enyl tetradecanoate
CID 141143815
[(E)-hex-1-enyl] heptacosanoate
CID 102118777

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dienyl tetradecanoate?
The IUPAC name of 3-methylbuta-1,3-dienyl tetradecanoate (CID 163397981) is 3-methylbuta-1,3-dienyl tetradecanoate.
What is the SMILES notation for 3-methylbuta-1,3-dienyl tetradecanoate?
The canonical SMILES for 3-methylbuta-1,3-dienyl tetradecanoate is C=C(C)C=COC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 3-methylbuta-1,3-dienyl tetradecanoate?
The InChIKey is AHGSXMASJFJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h16-17H,2,4-15H2,1,3H3.
What are the key properties of 3-methylbuta-1,3-dienyl tetradecanoate?
3-methylbuta-1,3-dienyl tetradecanoate has a molecular weight of 294.48 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dienyl tetradecanoate is sourced from PubChem (CID 163397981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).