2-[(Z)-octadec-9-enoyl]decanedioic acid

C28H50O5 — CID 174792451

IUPAC2-[(Z)-octadec-9-enoyl]decanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C28H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(29)25(28(32)33)22-19-16-15-18-21-24-27(30)31/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)(H,32,33)/b10-9-
InChIKeyYDECTUMFMNTCKG-KTKRTIGZSA-N
MW466.70 g/mol
LogP8.11
Rot. Bonds25

About 2-[(Z)-octadec-9-enoyl]decanedioic acid

2-[(Z)-octadec-9-enoyl]decanedioic acid (PubChem CID 174792451) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoyl]decanedioic acid.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoyl]decanedioic acid
PubChem CID174792451
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name2-[(Z)-octadec-9-enoyl]decanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C28H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(29)25(28(32)33)22-19-16-15-18-21-24-27(30)31/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)(H,32,33)/b10-9-
InChIKeyYDECTUMFMNTCKG-KTKRTIGZSA-N
XLogP8.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(E)-hexadec-8-enoic acid
CID 6430788
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoyl]decanedioic acid?
The IUPAC name of 2-[(Z)-octadec-9-enoyl]decanedioic acid (CID 174792451) is 2-[(Z)-octadec-9-enoyl]decanedioic acid.
What is the SMILES notation for 2-[(Z)-octadec-9-enoyl]decanedioic acid?
The canonical SMILES for 2-[(Z)-octadec-9-enoyl]decanedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(Z)-octadec-9-enoyl]decanedioic acid?
The InChIKey is YDECTUMFMNTCKG-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(29)25(28(32)33)22-19-16-15-18-21-24-27(30)31/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)(H,32,33)/b10-9-.
What are the key properties of 2-[(Z)-octadec-9-enoyl]decanedioic acid?
2-[(Z)-octadec-9-enoyl]decanedioic acid has a molecular weight of 466.70 g/mol, XLogP of 8.11, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoyl]decanedioic acid is sourced from PubChem (CID 174792451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).