2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid

C22H38O3 — CID 22816193

IUPAC2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCCC[C@H]1C2CC(O2)[C@@H]1CCCCCC1CC1C(=O)O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-9-12-17-18(21-15-20(17)25-21)13-10-7-8-11-16-14-19(16)22(23)24/h16-21H,2-15H2,1H3,(H,23,24)/t16?,17-,18-,19?,20?,21?/m1/s1
InChIKeyKFZHIEZGPKHPQG-PWDWLHCNSA-N
MW350.54 g/mol
LogP5.81
Rot. Bonds14

About 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid

2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 22816193) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID22816193
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCCC[C@H]1C2CC(O2)[C@@H]1CCCCCC1CC1C(=O)O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-9-12-17-18(21-15-20(17)25-21)13-10-7-8-11-16-14-19(16)22(23)24/h16-21H,2-15H2,1H3,(H,23,24)/t16?,17-,18-,19?,20?,21?/m1/s1
InChIKeyKFZHIEZGPKHPQG-PWDWLHCNSA-N
XLogP5.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
cis-(1S,2S)-N,N-diethyl-2-heptylcyclopropane-1-carboxamide
CID 102327285
(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane
CID 147411866
2-pentyloxolane-3-carboxylic acid
CID 79368786
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
CID 88774683
3-octylcyclobutane-1-carboxylic acid
CID 19430953
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid (CID 22816193) is 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid is CCCCCCCC[C@H]1C2CC(O2)[C@@H]1CCCCCC1CC1C(=O)O.
What is the InChIKey of 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is KFZHIEZGPKHPQG-PWDWLHCNSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-9-12-17-18(21-15-20(17)25-21)13-10-7-8-11-16-14-19(16)22(23)24/h16-21H,2-15H2,1H3,(H,23,24)/t16?,17-,18-,19?,20?,21?/m1/s1.
What are the key properties of 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid?
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 350.54 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22816193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).