5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid

C15H29NO2 — CID 79695212

IUPAC5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid
SMILESCC(C)C(CCC(=O)O)CCN1CC(C(C)C)C1
InChIInChI=1S/C15H29NO2/c1-11(2)13(5-6-15(17)18)7-8-16-9-14(10-16)12(3)4/h11-14H,5-10H2,1-4H3,(H,17,18)
InChIKeyTUHYYLHCYGGSLN-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.10
Rot. Bonds8

About 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid

5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid (PubChem CID 79695212) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid
PubChem CID79695212
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid
SMILESCC(C)C(CCC(=O)O)CCN1CC(C(C)C)C1
InChIInChI=1S/C15H29NO2/c1-11(2)13(5-6-15(17)18)7-8-16-9-14(10-16)12(3)4/h11-14H,5-10H2,1-4H3,(H,17,18)
InChIKeyTUHYYLHCYGGSLN-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-propan-2-ylazetidin-1-yl)butanoic acid
CID 79687036
4-ethyl-6-(3-propan-2-ylazetidin-1-yl)hexanoic acid
CID 79694270
4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid
CID 79694273
5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]hexanoic acid
CID 79680349
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
4-(3-propan-2-ylazetidin-1-yl)butan-1-ol
CID 106844128
4-propan-2-yltridecanedioic acid
CID 89462397
3-[3-(cyclopropylmethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid
CID 83996752
4-[2-(cyclopentylamino)ethyl]-5-methylhexanoic acid
CID 82934135
2-[1-(3-amino-3-oxopropyl)azetidin-3-yl]propanoic acid
CID 116684049
2-[1-[3-oxo-3-(propan-2-ylamino)propyl]azetidin-3-yl]acetic acid
CID 64616093
3-(4-ethylpiperazin-1-yl)-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 174181009

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid?
The IUPAC name of 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid (CID 79695212) is 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid?
The canonical SMILES for 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid is CC(C)C(CCC(=O)O)CCN1CC(C(C)C)C1.
What is the InChIKey of 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid?
The InChIKey is TUHYYLHCYGGSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-11(2)13(5-6-15(17)18)7-8-16-9-14(10-16)12(3)4/h11-14H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid?
5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid has a molecular weight of 255.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid is sourced from PubChem (CID 79695212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).