decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

C28H52O2 — CID 174941829

IUPACdecan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C28H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27(3)25-23-21-11-9-7-5-2/h12-13,15-16,27H,4-11,14,17-26H2,1-3H3/b13-12-,16-15-
InChIKeyAPPRNHYEEHCQCC-QGLGPCELSA-N
MW420.72 g/mol
LogP9.48
Rot. Bonds22

About decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 174941829) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namedecan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID174941829
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Namedecan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C28H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27(3)25-23-21-11-9-7-5-2/h12-13,15-16,27H,4-11,14,17-26H2,1-3H3/b13-12-,16-15-
InChIKeyAPPRNHYEEHCQCC-QGLGPCELSA-N
XLogP9.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
CID 134388270
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147

Frequently Asked Questions

What is the IUPAC name of decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (CID 174941829) is decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is APPRNHYEEHCQCC-QGLGPCELSA-N. The full InChI is InChI=1S/C28H52O2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27(3)25-23-21-11-9-7-5-2/h12-13,15-16,27H,4-11,14,17-26H2,1-3H3/b13-12-,16-15-.
What are the key properties of decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 420.72 g/mol, XLogP of 9.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 174941829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).