4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid

C20H36O4 — CID 88845003

IUPAC4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid
SMILESCCCCCCCCCC(C)[C@H]1[C@@H](CCCC(=O)O)[C@H]2C[C@H]1OO2
InChIInChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-11-15(2)20-16(12-10-13-19(21)22)17-14-18(20)24-23-17/h15-18,20H,3-14H2,1-2H3,(H,21,22)/t15?,16-,17+,18+,20-/m0/s1
InChIKeyMBMHHMPVIQWFAW-BNLWVYFXSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds13

About 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid

4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid (PubChem CID 88845003) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid
PubChem CID88845003
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid
SMILESCCCCCCCCCC(C)[C@H]1[C@@H](CCCC(=O)O)[C@H]2C[C@H]1OO2
InChIInChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-11-15(2)20-16(12-10-13-19(21)22)17-14-18(20)24-23-17/h15-18,20H,3-14H2,1-2H3,(H,21,22)/t15?,16-,17+,18+,20-/m0/s1
InChIKeyMBMHHMPVIQWFAW-BNLWVYFXSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 168792916
7-[(6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 174069804
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 71311715
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
7-(oxiran-2-yl)octanoic acid
CID 90805841
7-methyloctanoic acid;nonanoic acid
CID 159973040
(10R)-10-methylheptadecanoic acid
CID 124527302
8-methylhexadecanoic acid
CID 5312298
9-aminopentadecanoic acid
CID 87304604
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
(11S)-11-methylhexadecanoic acid
CID 162980930

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The IUPAC name of 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid (CID 88845003) is 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The canonical SMILES for 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid is CCCCCCCCCC(C)[C@H]1[C@@H](CCCC(=O)O)[C@H]2C[C@H]1OO2.
What is the InChIKey of 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid?
The InChIKey is MBMHHMPVIQWFAW-BNLWVYFXSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-4-5-6-7-8-9-11-15(2)20-16(12-10-13-19(21)22)17-14-18(20)24-23-17/h15-18,20H,3-14H2,1-2H3,(H,21,22)/t15?,16-,17+,18+,20-/m0/s1.
What are the key properties of 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid?
4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid is sourced from PubChem (CID 88845003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).