(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate

C26H41ClO4 — CID 22976789

IUPAC(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C26H41ClO4/c1-4-6-8-9-10-11-12-13-14-15-19-30-26(29)24(16-7-5-2)31-25(28)22-17-18-23(27)21(3)20-22/h17-18,20,24H,4-16,19H2,1-3H3
InChIKeyIJELGUKTIZNAKI-UHFFFAOYSA-N
MW453.06 g/mol
LogP7.83
Rot. Bonds17

About (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate (PubChem CID 22976789) has the molecular formula C26H41ClO4 and a molecular weight of 453.06 g/mol. Its IUPAC name is (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate.

Molecular Properties

Compound Name(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate
PubChem CID22976789
Molecular FormulaC26H41ClO4
Molecular Weight453.06 g/mol
Exact Mass452.27
IUPAC Name(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C26H41ClO4/c1-4-6-8-9-10-11-12-13-14-15-19-30-26(29)24(16-7-5-2)31-25(28)22-17-18-23(27)21(3)20-22/h17-18,20,24H,4-16,19H2,1-3H3
InChIKeyIJELGUKTIZNAKI-UHFFFAOYSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.06
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
CID 53439592
heptyl 3,4-dichlorobenzoate
CID 122397829
hexyl 3,4-dimethylbenzoate
CID 91752170
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
nonyl 4-amino-3-methylbenzoate
CID 63450150
(1-butoxy-4-ethylsulfanyl-1-oxobutan-2-yl) 4-chlorobenzoate
CID 110189608
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
2-(3-amino-4-chlorobenzoyl)oxypentanoic acid
CID 83049782
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
butyl 4-chloro-3-fluorobenzoate
CID 107989502
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate?
The IUPAC name of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate (CID 22976789) is (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate.
What is the SMILES notation for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate?
The canonical SMILES for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate is CCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate?
The InChIKey is IJELGUKTIZNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO4/c1-4-6-8-9-10-11-12-13-14-15-19-30-26(29)24(16-7-5-2)31-25(28)22-17-18-23(27)21(3)20-22/h17-18,20,24H,4-16,19H2,1-3H3.
What are the key properties of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate?
(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate has a molecular weight of 453.06 g/mol, XLogP of 7.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate is sourced from PubChem (CID 22976789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).