tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid

C28H52O4 — CID 87262111

IUPACtetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC=CC(=O)O
InChIInChI=1S/2C14H26O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16);5-6H,2-4,7-13H2,1H3,(H,15,16)/b;6-5-
InChIKeyAPQQZDCQUWIDSV-JXGYXAOLSA-N
MW452.72 g/mol
LogP9.10
Rot. Bonds22

About tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid

tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid (PubChem CID 87262111) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid.

Molecular Properties

Compound Nametetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
PubChem CID87262111
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Nametetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC=CC(=O)O
InChIInChI=1S/2C14H26O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16);5-6H,2-4,7-13H2,1H3,(H,15,16)/b;6-5-
InChIKeyAPQQZDCQUWIDSV-JXGYXAOLSA-N
XLogP9.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

praseodymium;(Z)-tetradec-9-enoic acid
CID 155169102
tetradecanoic acid;tetradec-9-enoic acid
CID 162088286
hexan-1-ol;non-2-enedioic acid
CID 174499923
(E)-hexadec-8-enoic acid
CID 6430788
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
triacont-6-enoic acid
CID 169276816
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 tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid?
The IUPAC name of tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid (CID 87262111) is tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid.
What is the SMILES notation for tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid?
The canonical SMILES for tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid is CCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCC=CC(=O)O.
What is the InChIKey of tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid?
The InChIKey is APQQZDCQUWIDSV-JXGYXAOLSA-N. The full InChI is InChI=1S/2C14H26O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16);5-6H,2-4,7-13H2,1H3,(H,15,16)/b;6-5-.
What are the key properties of tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid?
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid has a molecular weight of 452.72 g/mol, XLogP of 9.10, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid is sourced from PubChem (CID 87262111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).