(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid

C18H34O2 — CID 162681592

IUPAC(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid
SMILES[2H]C([2H])(CCCCC/C=C\CCCCCCCC)C([2H])([2H])C(=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i16D2,17D2
InChIKeyZQPPMHVWECSIRJ-SPDPRDEHSA-N
MW286.49 g/mol
LogP6.11
Rot. Bonds15

About (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid

(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid (PubChem CID 162681592) has the molecular formula C18H34O2 and a molecular weight of 286.49 g/mol. Its IUPAC name is (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid
PubChem CID162681592
Molecular FormulaC18H34O2
Molecular Weight286.49 g/mol
Exact Mass286.28
IUPAC Name(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid
SMILES[2H]C([2H])(CCCCC/C=C\CCCCCCCC)C([2H])([2H])C(=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i16D2,17D2
InChIKeyZQPPMHVWECSIRJ-SPDPRDEHSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(E)-tetradec-7-ene
CID 174697247
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
nonadec-4-enoic acid
CID 56637756
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
heptadec-4-enoic acid
CID 56621766
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid?
The IUPAC name of (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid (CID 162681592) is (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid.
What is the SMILES notation for (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid?
The canonical SMILES for (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid is [2H]C([2H])(CCCCC/C=C\CCCCCCCC)C([2H])([2H])C(=O)O.
What is the InChIKey of (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid?
The InChIKey is ZQPPMHVWECSIRJ-SPDPRDEHSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i16D2,17D2.
What are the key properties of (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid?
(Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid has a molecular weight of 286.49 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,3,3-tetradeuteriooctadec-9-enoic acid is sourced from PubChem (CID 162681592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).