2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane

C36H62O5 — CID 142884779

IUPAC2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
SMILESCC(=O)c1ccc(OCC(=O)O)cc1.CCCC.CCCC.CCCCC(C)C.CCCCOc1ccc(C)cc1
InChIInChI=1S/C11H16O.C10H10O4.C7H16.2C4H10/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-7(11)8-2-4-9(5-3-8)14-6-10(12)13;1-4-5-6-7(2)3;2*1-3-4-2/h5-8H,3-4,9H2,1-2H3;2-5H,6H2,1H3,(H,12,13);7H,4-6H2,1-3H3;2*3-4H2,1-2H3
InChIKeyCEMYLOJGVSMGGA-UHFFFAOYSA-N
MW574.89 g/mol
LogP10.97
Rot. Bonds13

About 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane

2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane (PubChem CID 142884779) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane.

Molecular Properties

Compound Name2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
PubChem CID142884779
Molecular FormulaC36H62O5
Molecular Weight574.89 g/mol
Exact Mass574.46
IUPAC Name2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
SMILESCC(=O)c1ccc(OCC(=O)O)cc1.CCCC.CCCC.CCCCC(C)C.CCCCOc1ccc(C)cc1
InChIInChI=1S/C11H16O.C10H10O4.C7H16.2C4H10/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-7(11)8-2-4-9(5-3-8)14-6-10(12)13;1-4-5-6-7(2)3;2*1-3-4-2/h5-8H,3-4,9H2,1-2H3;2-5H,6H2,1H3,(H,12,13);7H,4-6H2,1-3H3;2*3-4H2,1-2H3
InChIKeyCEMYLOJGVSMGGA-UHFFFAOYSA-N
XLogP10.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
CID 4732934
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
CID 170598336
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
(4-methylphenyl) 4-butoxybenzoate
CID 23011518

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane?
The IUPAC name of 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane (CID 142884779) is 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane.
What is the SMILES notation for 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane?
The canonical SMILES for 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane is CC(=O)c1ccc(OCC(=O)O)cc1.CCCC.CCCC.CCCCC(C)C.CCCCOc1ccc(C)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane?
The InChIKey is CEMYLOJGVSMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H10O4.C7H16.2C4H10/c1-3-4-9-12-11-7-5-10(2)6-8-11;1-7(11)8-2-4-9(5-3-8)14-6-10(12)13;1-4-5-6-7(2)3;2*1-3-4-2/h5-8H,3-4,9H2,1-2H3;2-5H,6H2,1H3,(H,12,13);7H,4-6H2,1-3H3;2*3-4H2,1-2H3.
What are the key properties of 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane?
2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane has a molecular weight of 574.89 g/mol, XLogP of 10.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane is sourced from PubChem (CID 142884779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).