5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

C29H44N2O — CID 67794768

IUPAC5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCc1cnc(C2=CC=C(CC[C@@H](C)CCC3CC3(C)C)CC2=O)nc1
InChIInChI=1S/C29H44N2O/c1-5-6-7-8-9-10-11-24-20-30-28(31-21-24)26-17-15-23(18-27(26)32)14-12-22(2)13-16-25-19-29(25,3)4/h15,17,20-22,25H,5-14,16,18-19H2,1-4H3/t22-,25?/m1/s1
InChIKeyOGYUMMDEXHGQFI-UFUCKMQHSA-N
MW436.68 g/mol
LogP7.90
Rot. Bonds14

About 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one

5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 67794768) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID67794768
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCCCc1cnc(C2=CC=C(CC[C@@H](C)CCC3CC3(C)C)CC2=O)nc1
InChIInChI=1S/C29H44N2O/c1-5-6-7-8-9-10-11-24-20-30-28(31-21-24)26-17-15-23(18-27(26)32)14-12-22(2)13-16-25-19-29(25,3)4/h15,17,20-22,25H,5-14,16,18-19H2,1-4H3/t22-,25?/m1/s1
InChIKeyOGYUMMDEXHGQFI-UFUCKMQHSA-N
XLogP7.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one (CID 67794768) is 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is CCCCCCCCc1cnc(C2=CC=C(CC[C@@H](C)CCC3CC3(C)C)CC2=O)nc1.
What is the InChIKey of 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is OGYUMMDEXHGQFI-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H44N2O/c1-5-6-7-8-9-10-11-24-20-30-28(31-21-24)26-17-15-23(18-27(26)32)14-12-22(2)13-16-25-19-29(25,3)4/h15,17,20-22,25H,5-14,16,18-19H2,1-4H3/t22-,25?/m1/s1.
What are the key properties of 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one?
5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 436.68 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-(2,2-dimethylcyclopropyl)-3-methylpentyl]-2-(5-octylpyrimidin-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67794768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).