4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid

C12H21NO3 — CID 104891552

IUPAC4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCCCCC1CO)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13-7-4-2-3-5-11(13)9-14/h6,11,14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyQVULLNUGDWIWQW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.25
Rot. Bonds4

About 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid

4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid (PubChem CID 104891552) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid
PubChem CID104891552
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCCCCC1CO)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13-7-4-2-3-5-11(13)9-14/h6,11,14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyQVULLNUGDWIWQW-UHFFFAOYSA-N
XLogP1.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(Hydroxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
CID 77006107
4-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-methylbut-2-enoic acid
CID 77074058
2-Methyl-4-(2-methylazepan-1-yl)but-2-enoic acid
CID 77074187
4-[2-(Hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77075290
4-[Cyclohexyl(2-hydroxyethyl)amino]-2-methylbut-2-enoic acid
CID 77076442
4-[2-(2-Hydroxyethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77076528
(Z)-4-[(2-hydroxycyclohexyl)-methylamino]-2-methylbut-2-enoic acid
CID 102632724
4-[(2-Hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
CID 103262912
(Z)-4-(2-ethylazepan-1-yl)-2-methylbut-2-enoic acid
CID 104690489
4-[2-(Hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104891488
2-Ethyl-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid
CID 104891550
Methyl 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoate
CID 104891551

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid (CID 104891552) is 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid is CC(=CCN1CCCCCC1CO)C(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is QVULLNUGDWIWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13-7-4-2-3-5-11(13)9-14/h6,11,14H,2-5,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid?
4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 104891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).