4-pentylbicyclo[2.2.2]octane-1-carboxylic acid

C14H24O2 — CID 4241466

IUPAC4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyIAQHPZFALQQESM-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.99
Rot. Bonds5

About 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid

4-pentylbicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 4241466) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID4241466
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyIAQHPZFALQQESM-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.99
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

4-Pentylcyclohexanecarboxylic Acid
CID 98882
1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 607709
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
Cyclohexanecarboxylic acid, 4-hexyl-
CID 98831
4-(Cyclohexylmethyl)cyclohexane-1-carboxylic acid
CID 299604
4-Butylcyclohexanecarboxylic Acid (cis-and trans-mixture)
CID 2060518
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224

Frequently Asked Questions

What is the IUPAC name of 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid (CID 4241466) is 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid is CCCCCC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IAQHPZFALQQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16).
What are the key properties of 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid?
4-pentylbicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 224.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 4241466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).