[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate

C14H17ClO3 — CID 154084815

IUPAC[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cl)cc1CCC(C)C
InChIInChI=1S/C14H17ClO3/c1-9(2)4-5-11-8-12(14(15)17)6-7-13(11)18-10(3)16/h6-9H,4-5H2,1-3H3
InChIKeyTVLCGASOUBZWFK-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.58
Rot. Bonds5

About [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate

[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate (PubChem CID 154084815) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
PubChem CID154084815
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cl)cc1CCC(C)C
InChIInChI=1S/C14H17ClO3/c1-9(2)4-5-11-8-12(14(15)17)6-7-13(11)18-10(3)16/h6-9H,4-5H2,1-3H3
InChIKeyTVLCGASOUBZWFK-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
CID 129312469
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
(4-carbonochloridoylphenyl) acetate
CID 2756254
methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
CID 11278311
methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
CID 11209526
[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate
CID 20539881
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
CID 134100040
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754

Frequently Asked Questions

What is the IUPAC name of [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate?
The IUPAC name of [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate (CID 154084815) is [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate.
What is the SMILES notation for [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate?
The canonical SMILES for [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Cl)cc1CCC(C)C.
What is the InChIKey of [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate?
The InChIKey is TVLCGASOUBZWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-9(2)4-5-11-8-12(14(15)17)6-7-13(11)18-10(3)16/h6-9H,4-5H2,1-3H3.
What are the key properties of [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate?
[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate has a molecular weight of 268.74 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate is sourced from PubChem (CID 154084815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).