4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid

C16H31NO2 — CID 79694273

IUPAC4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid
SMILESCCC1(CC)CN(CCC(CCC(=O)O)C(C)C)C1
InChIInChI=1S/C16H31NO2/c1-5-16(6-2)11-17(12-16)10-9-14(13(3)4)7-8-15(18)19/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyQGEJQJRHALAODB-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.64
Rot. Bonds9

About 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid

4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid (PubChem CID 79694273) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid
PubChem CID79694273
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid
SMILESCCC1(CC)CN(CCC(CCC(=O)O)C(C)C)C1
InChIInChI=1S/C16H31NO2/c1-5-16(6-2)11-17(12-16)10-9-14(13(3)4)7-8-15(18)19/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyQGEJQJRHALAODB-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3,3-diethylazetidin-1-yl)-4-methylhexanoic acid
CID 79695309
5-(3,3-diethylazetidin-1-yl)pentanoic acid
CID 79694469
5-methyl-4-[2-(3-propan-2-ylazetidin-1-yl)ethyl]hexanoic acid
CID 79695212
5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]hexanoic acid
CID 79680349
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
4-propan-2-yltridecanedioic acid
CID 89462397
4-(3,3-dipropylazetidin-1-yl)pentanoic acid
CID 79695411
4-ethyl-6-(3-propan-2-ylazetidin-1-yl)hexanoic acid
CID 79694270
4-[2-(cyclopentylamino)ethyl]-5-methylhexanoic acid
CID 82934135
2-(3-ethyl-3-propylazetidin-1-yl)acetic acid
CID 166719252
(Z)-2,3-bis(3-propan-2-yloctadecyl)but-2-enedioic acid
CID 87107881
5-methyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
CID 137015828

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid (CID 79694273) is 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid is CCC1(CC)CN(CCC(CCC(=O)O)C(C)C)C1.
What is the InChIKey of 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid?
The InChIKey is QGEJQJRHALAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-16(6-2)11-17(12-16)10-9-14(13(3)4)7-8-15(18)19/h13-14H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid?
4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-diethylazetidin-1-yl)ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 79694273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).