(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide

C13H22N2O2 — CID 152600832

IUPAC(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide
SMILESCCCCC(=O)NNC(=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-12(16)14-15-13(17)11-8-6-10(2)7-9-11/h6,11H,3-5,7-9H2,1-2H3,(H,14,16)(H,15,17)/t11-/m1/s1
InChIKeyYXMPLEHPDJAOSZ-LLVKDONJSA-N
MW238.33 g/mol
LogP2.07
Rot. Bonds4

About (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide

(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide (PubChem CID 152600832) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide.

Molecular Properties

Compound Name(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide
PubChem CID152600832
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide
SMILESCCCCC(=O)NNC(=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-12(16)14-15-13(17)11-8-6-10(2)7-9-11/h6,11H,3-5,7-9H2,1-2H3,(H,14,16)(H,15,17)/t11-/m1/s1
InChIKeyYXMPLEHPDJAOSZ-LLVKDONJSA-N
XLogP2.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide?
The IUPAC name of (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide (CID 152600832) is (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide.
What is the SMILES notation for (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide?
The canonical SMILES for (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide is CCCCC(=O)NNC(=O)[C@@H]1CC=C(C)CC1.
What is the InChIKey of (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide?
The InChIKey is YXMPLEHPDJAOSZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-4-5-12(16)14-15-13(17)11-8-6-10(2)7-9-11/h6,11H,3-5,7-9H2,1-2H3,(H,14,16)(H,15,17)/t11-/m1/s1.
What are the key properties of (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide?
(1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide has a molecular weight of 238.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-N'-pentanoylcyclohex-3-ene-1-carbohydrazide is sourced from PubChem (CID 152600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).