benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate

C19H26O3 — CID 134392613

IUPACbenzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
SMILESCC(C)C1CC1CCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O3/c1-14(2)17-12-16(17)10-6-7-11-18(20)19(21)22-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3
InChIKeyUMSFKIMNMVHZAR-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.15
Rot. Bonds9

About benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate

benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate (PubChem CID 134392613) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate.

Molecular Properties

Compound Namebenzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
PubChem CID134392613
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namebenzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
SMILESCC(C)C1CC1CCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O3/c1-14(2)17-12-16(17)10-6-7-11-18(20)19(21)22-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3
InChIKeyUMSFKIMNMVHZAR-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl 2-oxonon-8-enoate
CID 150291557
ethyl 2-oxo-6-(1-phenylmethoxypiperidin-4-yl)hexanoate
CID 22168407
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
CID 18370169

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate?
The IUPAC name of benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate (CID 134392613) is benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate.
What is the SMILES notation for benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate?
The canonical SMILES for benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate is CC(C)C1CC1CCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate?
The InChIKey is UMSFKIMNMVHZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-14(2)17-12-16(17)10-6-7-11-18(20)19(21)22-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3.
What are the key properties of benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate?
benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate has a molecular weight of 302.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate is sourced from PubChem (CID 134392613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).