(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium

C16H30NO5+ — CID 126562641

IUPAC(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium
SMILESCCCCOC(=O)CCC(C)(CCC(=O)O)/[N+](O)=C/C(C)C
InChIInChI=1S/C16H29NO5/c1-5-6-11-22-15(20)8-10-16(4,9-7-14(18)19)17(21)12-13(2)3/h12-13H,5-11H2,1-4H3,(H-,18,19,21)/p+1/b17-12-
InChIKeyTXHQFLJFZMFGDS-ATVHPVEESA-O
MW316.42 g/mol
LogP2.86
Rot. Bonds11

About (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium

(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium (PubChem CID 126562641) has the molecular formula C16H30NO5+ and a molecular weight of 316.42 g/mol. Its IUPAC name is (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium.

Molecular Properties

Compound Name(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium
PubChem CID126562641
Molecular FormulaC16H30NO5+
Molecular Weight316.42 g/mol
Exact Mass316.21
IUPAC Name(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium
SMILESCCCCOC(=O)CCC(C)(CCC(=O)O)/[N+](O)=C/C(C)C
InChIInChI=1S/C16H29NO5/c1-5-6-11-22-15(20)8-10-16(4,9-7-14(18)19)17(21)12-13(2)3/h12-13H,5-11H2,1-4H3,(H-,18,19,21)/p+1/b17-12-
InChIKeyTXHQFLJFZMFGDS-ATVHPVEESA-O
XLogP2.86
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium?
The IUPAC name of (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium (CID 126562641) is (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium.
What is the SMILES notation for (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium?
The canonical SMILES for (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium is CCCCOC(=O)CCC(C)(CCC(=O)O)/[N+](O)=C/C(C)C.
What is the InChIKey of (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium?
The InChIKey is TXHQFLJFZMFGDS-ATVHPVEESA-O. The full InChI is InChI=1S/C16H29NO5/c1-5-6-11-22-15(20)8-10-16(4,9-7-14(18)19)17(21)12-13(2)3/h12-13H,5-11H2,1-4H3,(H-,18,19,21)/p+1/b17-12-.
What are the key properties of (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium?
(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium has a molecular weight of 316.42 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium is sourced from PubChem (CID 126562641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).