8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one

C26H40O2 — CID 164594994

IUPAC8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCCCc1ccccc1CCCCCC1(C(C)=O)CC1
InChIInChI=1S/C26H40O2/c1-21(27)25(3,4)17-11-5-7-13-23-15-9-10-16-24(23)14-8-6-12-18-26(19-20-26)22(2)28/h9-10,15-16H,5-8,11-14,17-20H2,1-4H3
InChIKeyPPXMMOSWDMZCHX-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.88
Rot. Bonds14

About 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one

8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one (PubChem CID 164594994) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one.

Molecular Properties

Compound Name8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one
PubChem CID164594994
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCCCc1ccccc1CCCCCC1(C(C)=O)CC1
InChIInChI=1S/C26H40O2/c1-21(27)25(3,4)17-11-5-7-13-23-15-9-10-16-24(23)14-8-6-12-18-26(19-20-26)22(2)28/h9-10,15-16H,5-8,11-14,17-20H2,1-4H3
InChIKeyPPXMMOSWDMZCHX-UHFFFAOYSA-N
XLogP6.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
1-[6-[3-(7,7-dimethyl-8-oxononyl)phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595162
1-[4-[3-(6,6-dimethyl-7-oxooctyl)phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595088
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
1-[4-[2-[4-(1-methylcyclopropyl)butyl]phenyl]butyl]cyclopropane-1-carboxylic acid;1-[5-[2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[6-(1-methylcyclopropyl)hexyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[3-[2-[3-(1-methylcyclopropyl)propyl]phenyl]propyl]cyclopropane-1-carboxylic acid
CID 157132833
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037

Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one?
The IUPAC name of 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one (CID 164594994) is 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one.
What is the SMILES notation for 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one?
The canonical SMILES for 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one is CC(=O)C(C)(C)CCCCCc1ccccc1CCCCCC1(C(C)=O)CC1.
What is the InChIKey of 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one?
The InChIKey is PPXMMOSWDMZCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-21(27)25(3,4)17-11-5-7-13-23-15-9-10-16-24(23)14-8-6-12-18-26(19-20-26)22(2)28/h9-10,15-16H,5-8,11-14,17-20H2,1-4H3.
What are the key properties of 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one?
8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one has a molecular weight of 384.60 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one is sourced from PubChem (CID 164594994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).