11-(3-deuteriocycloheptyl)(1113C)undecanoic acid

C18H34O2 — CID 10565022

IUPAC11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
SMILES[2H]C1CCCCC([13CH2]CCCCCCCCCC(=O)O)C1
InChIInChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/i10D,13+1
InChIKeyOMZUUGOYASJZKP-JHNDBIDDSA-N
MW284.47 g/mol
LogP5.94
Rot. Bonds11

About 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid

11-(3-deuteriocycloheptyl)(1113C)undecanoic acid (PubChem CID 10565022) has the molecular formula C18H34O2 and a molecular weight of 284.47 g/mol. Its IUPAC name is 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid.

Molecular Properties

Compound Name11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
PubChem CID10565022
Molecular FormulaC18H34O2
Molecular Weight284.47 g/mol
Exact Mass284.27
IUPAC Name11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
SMILES[2H]C1CCCCC([13CH2]CCCCCCCCCC(=O)O)C1
InChIInChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/i10D,13+1
InChIKeyOMZUUGOYASJZKP-JHNDBIDDSA-N
XLogP5.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(3-deuteriocycloheptyl)undecanoic acid
CID 10731719
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
8-cyclobutyloctanoic acid
CID 72551210
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
CID 67740189
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
18-cyclohexyloctadecanamide
CID 70490920
5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid
CID 67699840

Frequently Asked Questions

What is the IUPAC name of 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid?
The IUPAC name of 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid (CID 10565022) is 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid.
What is the SMILES notation for 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid?
The canonical SMILES for 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid is [2H]C1CCCCC([13CH2]CCCCCCCCCC(=O)O)C1.
What is the InChIKey of 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid?
The InChIKey is OMZUUGOYASJZKP-JHNDBIDDSA-N. The full InChI is InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/i10D,13+1.
What are the key properties of 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid?
11-(3-deuteriocycloheptyl)(1113C)undecanoic acid has a molecular weight of 284.47 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-deuteriocycloheptyl)(1113C)undecanoic acid is sourced from PubChem (CID 10565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).