pentadec-6-enoic acid;tridec-4-enyl acetate

C30H56O4 — CID 159316398

IUPACpentadec-6-enoic acid;tridec-4-enyl acetate
SMILESCCCCCCCCC=CCCCCC(=O)O.CCCCCCCCC=CCCCOC(C)=O
InChIInChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h10-11H,3-9,12-14H2,1-2H3;9-10H,2-8,11-14H2,1H3,(H,16,17)
InChIKeyLDEPJURMLMONJU-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.57
Rot. Bonds23

About pentadec-6-enoic acid;tridec-4-enyl acetate

pentadec-6-enoic acid;tridec-4-enyl acetate (PubChem CID 159316398) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is pentadec-6-enoic acid;tridec-4-enyl acetate.

Molecular Properties

Compound Namepentadec-6-enoic acid;tridec-4-enyl acetate
PubChem CID159316398
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Namepentadec-6-enoic acid;tridec-4-enyl acetate
SMILESCCCCCCCCC=CCCCCC(=O)O.CCCCCCCCC=CCCCOC(C)=O
InChIInChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h10-11H,3-9,12-14H2,1-2H3;9-10H,2-8,11-14H2,1H3,(H,16,17)
InChIKeyLDEPJURMLMONJU-UHFFFAOYSA-N
XLogP9.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.57
H-Bond Donors ≤ 51
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

[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571
dodec-8-enyl acetate;(Z)-tetradec-10-enoic acid
CID 175742696
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
icosanoic acid;octadecyl acetate
CID 160822972
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of pentadec-6-enoic acid;tridec-4-enyl acetate?
The IUPAC name of pentadec-6-enoic acid;tridec-4-enyl acetate (CID 159316398) is pentadec-6-enoic acid;tridec-4-enyl acetate.
What is the SMILES notation for pentadec-6-enoic acid;tridec-4-enyl acetate?
The canonical SMILES for pentadec-6-enoic acid;tridec-4-enyl acetate is CCCCCCCCC=CCCCCC(=O)O.CCCCCCCCC=CCCCOC(C)=O.
What is the InChIKey of pentadec-6-enoic acid;tridec-4-enyl acetate?
The InChIKey is LDEPJURMLMONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h10-11H,3-9,12-14H2,1-2H3;9-10H,2-8,11-14H2,1H3,(H,16,17).
What are the key properties of pentadec-6-enoic acid;tridec-4-enyl acetate?
pentadec-6-enoic acid;tridec-4-enyl acetate has a molecular weight of 480.77 g/mol, XLogP of 9.57, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadec-6-enoic acid;tridec-4-enyl acetate is sourced from PubChem (CID 159316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).