[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one

C28H46O4 — CID 156861229

IUPAC[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)C(C)C.CCCCCCC(=O)C(C)C
InChIInChI=1S/C18H26O3.C10H20O/c1-11(2)15(20)10-18(6,7)17-13(4)8-12(3)9-16(17)21-14(5)19;1-4-5-6-7-8-10(11)9(2)3/h8-9,11H,10H2,1-7H3;9H,4-8H2,1-3H3
InChIKeySECWUCBFDAOXNH-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.30
Rot. Bonds11

About [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one (PubChem CID 156861229) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one.

Molecular Properties

Compound Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
PubChem CID156861229
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)C(C)C.CCCCCCC(=O)C(C)C
InChIInChI=1S/C18H26O3.C10H20O/c1-11(2)15(20)10-18(6,7)17-13(4)8-12(3)9-16(17)21-14(5)19;1-4-5-6-7-8-10(11)9(2)3/h8-9,11H,10H2,1-7H3;9H,4-8H2,1-3H3
InChIKeySECWUCBFDAOXNH-UHFFFAOYSA-N
XLogP7.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 80792
Thymol acetate
CID 68252
9,12-Octadecadienoic acid (9Z,12Z)-, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester, rel-
CID 6442395
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester
CID 155224
Thymyl isobutyrate
CID 228738
7,8-Dimethyl-4-phenylchroman-2-one
CID 2850142
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10839380
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11799745
7-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 2902827
2-(3-Benzyl-4,7-dimethyl-2-oxochromen-5-yl)acetic acid
CID 23634381
6-cyclohexyl-5-methyl-3H-1-benzofuran-2-one
CID 44282957
(3R)-3-[3-[[3-tert-butyl-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 57706032

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one?
The IUPAC name of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one (CID 156861229) is [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one.
What is the SMILES notation for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one?
The canonical SMILES for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)C(C)C.CCCCCCC(=O)C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one?
The InChIKey is SECWUCBFDAOXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C10H20O/c1-11(2)15(20)10-18(6,7)17-13(4)8-12(3)9-16(17)21-14(5)19;1-4-5-6-7-8-10(11)9(2)3/h8-9,11H,10H2,1-7H3;9H,4-8H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one?
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one has a molecular weight of 446.67 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one is sourced from PubChem (CID 156861229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).