5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid

C14H27NO3 — CID 114004300

IUPAC5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid
SMILESCCCCC(CC)CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H27NO3/c1-3-5-6-11(4-2)9-15-10-12-7-8-13(18-12)14(16)17/h11-13,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyQLBQAVXDYYQQNA-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.42
Rot. Bonds9

About 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid

5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 114004300) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid
PubChem CID114004300
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid
SMILESCCCCC(CC)CNCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H27NO3/c1-3-5-6-11(4-2)9-15-10-12-7-8-13(18-12)14(16)17/h11-13,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyQLBQAVXDYYQQNA-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-hydroxypentylamino)methyl]oxolane-2-carboxylic acid
CID 103268448
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[[(3-methoxy-2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103245618
5-[(cyclopropylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103231164
N-[(4-chlorocyclohexyl)methyl]-2-ethylhexan-1-amine
CID 106123390
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
5-[(hex-1-yn-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106231891
octakis(dihydroxy(dioxo)molybdenum);2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 173007117
dihydroxy(dioxo)molybdenum;2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 87301269
5-[(3-cyclopropylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103267996
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103237545

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid (CID 114004300) is 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid is CCCCC(CC)CNCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is QLBQAVXDYYQQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-5-6-11(4-2)9-15-10-12-7-8-13(18-12)14(16)17/h11-13,15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid?
5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylhexylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 114004300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).