6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid

C16H28O3 — CID 170567263

IUPAC6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid
SMILESCCCC=CC1(CCCCCC(=O)OO)CCCC1
InChIInChI=1S/C16H28O3/c1-2-3-6-11-16(13-8-9-14-16)12-7-4-5-10-15(17)19-18/h6,11,18H,2-5,7-10,12-14H2,1H3
InChIKeySVMVYSOROOUAIY-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.87
Rot. Bonds9

About 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid

6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid (PubChem CID 170567263) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid.

Molecular Properties

Compound Name6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid
PubChem CID170567263
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid
SMILESCCCC=CC1(CCCCCC(=O)OO)CCCC1
InChIInChI=1S/C16H28O3/c1-2-3-6-11-16(13-8-9-14-16)12-7-4-5-10-15(17)19-18/h6,11,18H,2-5,7-10,12-14H2,1H3
InChIKeySVMVYSOROOUAIY-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tetradecaneperoxoic acid;titanium
CID 87908201
undec-9-eneperoxoic acid
CID 118610001
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
lithium;hydride;octadecaneperoxoic acid
CID 173037900
(1-hexyl-2,2-dimethylcyclohexyl) (Z)-octadec-9-enoate
CID 118385487
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(E)-hept-3-enyl] pentacosanoate
CID 102118785
magnesium;alumane;hydride;octadecaneperoxoic acid
CID 173057605
magnesium;alumane;docosaneperoxoic acid;hydride
CID 173369321
methyl (Z)-hexadec-12-enoate
CID 10978485
hydroxy(dimethyl)silane;octadecaneperoxoic acid
CID 175440120
butaneperoxoic acid;hexaneperoxoic acid;pentaneperoxoic acid
CID 175089027

Frequently Asked Questions

What is the IUPAC name of 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid?
The IUPAC name of 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid (CID 170567263) is 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid.
What is the SMILES notation for 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid?
The canonical SMILES for 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid is CCCC=CC1(CCCCCC(=O)OO)CCCC1.
What is the InChIKey of 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid?
The InChIKey is SVMVYSOROOUAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-6-11-16(13-8-9-14-16)12-7-4-5-10-15(17)19-18/h6,11,18H,2-5,7-10,12-14H2,1H3.
What are the key properties of 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid?
6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-pent-1-enylcyclopentyl)hexaneperoxoic acid is sourced from PubChem (CID 170567263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).