(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium

C20H30O3V — CID 143892618

IUPAC(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)C(C)C)cc1.[V]
InChIInChI=1S/C20H30O3.V/c1-14(2)13-17-8-10-18(11-9-17)16(5)20(22)23-12-6-7-19(21)15(3)4;/h8-11,14-16H,6-7,12-13H2,1-5H3;
InChIKeyGUAXAYQHZLSPAG-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.53
Rot. Bonds9

About (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium

(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium (PubChem CID 143892618) has the molecular formula C20H30O3V and a molecular weight of 369.40 g/mol. Its IUPAC name is (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium.

Molecular Properties

Compound Name(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
PubChem CID143892618
Molecular FormulaC20H30O3V
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)C(C)C)cc1.[V]
InChIInChI=1S/C20H30O3.V/c1-14(2)13-17-8-10-18(11-9-17)16(5)20(22)23-12-6-7-19(21)15(3)4;/h8-11,14-16H,6-7,12-13H2,1-5H3;
InChIKeyGUAXAYQHZLSPAG-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.53
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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Related Compounds

3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
CID 122509645
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
4-diphenylsilylbutyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate;silane
CID 175830733
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 124528117
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium?
The IUPAC name of (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium (CID 143892618) is (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium.
What is the SMILES notation for (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium?
The canonical SMILES for (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium is CC(C)Cc1ccc(C(C)C(=O)OCCCC(=O)C(C)C)cc1.[V].
What is the InChIKey of (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium?
The InChIKey is GUAXAYQHZLSPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.V/c1-14(2)13-17-8-10-18(11-9-17)16(5)20(22)23-12-6-7-19(21)15(3)4;/h8-11,14-16H,6-7,12-13H2,1-5H3;.
What are the key properties of (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium?
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium has a molecular weight of 369.40 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium is sourced from PubChem (CID 143892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).