4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one

C20H36N2O — CID 11313239

IUPAC4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one
SMILESCCCCCCC1NC(=O)NC2=C1CCCCCCCCCC2
InChIInChI=1S/C20H36N2O/c1-2-3-4-12-15-18-17-14-11-9-7-5-6-8-10-13-16-19(17)22-20(23)21-18/h18H,2-16H2,1H3,(H2,21,22,23)
InChIKeyADMUBSKKHFFXKP-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.81
Rot. Bonds5

About 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one

4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one (PubChem CID 11313239) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one
PubChem CID11313239
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one
SMILESCCCCCCC1NC(=O)NC2=C1CCCCCCCCCC2
InChIInChI=1S/C20H36N2O/c1-2-3-4-12-15-18-17-14-11-9-7-5-6-8-10-13-16-19(17)22-20(23)21-18/h18H,2-16H2,1H3,(H2,21,22,23)
InChIKeyADMUBSKKHFFXKP-UHFFFAOYSA-N
XLogP5.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one?
The IUPAC name of 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one (CID 11313239) is 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one.
What is the SMILES notation for 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one?
The canonical SMILES for 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one is CCCCCCC1NC(=O)NC2=C1CCCCCCCCCC2.
What is the InChIKey of 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one?
The InChIKey is ADMUBSKKHFFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-2-3-4-12-15-18-17-14-11-9-7-5-6-8-10-13-16-19(17)22-20(23)21-18/h18H,2-16H2,1H3,(H2,21,22,23).
What are the key properties of 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one?
4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one has a molecular weight of 320.52 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidin-2-one is sourced from PubChem (CID 11313239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).