1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione

C19H28O3 — CID 159303536

IUPAC1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
SMILESCc1cc(CCC(=O)CCCCC(=O)CC(C)C)ccc1O
InChIInChI=1S/C19H28O3/c1-14(2)12-18(21)7-5-4-6-17(20)10-8-16-9-11-19(22)15(3)13-16/h9,11,13-14,22H,4-8,10,12H2,1-3H3
InChIKeyDNSXZTKZSDQEGT-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.38
Rot. Bonds10

About 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione

1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione (PubChem CID 159303536) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
PubChem CID159303536
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
SMILESCc1cc(CCC(=O)CCCCC(=O)CC(C)C)ccc1O
InChIInChI=1S/C19H28O3/c1-14(2)12-18(21)7-5-4-6-17(20)10-8-16-9-11-19(22)15(3)13-16/h9,11,13-14,22H,4-8,10,12H2,1-3H3
InChIKeyDNSXZTKZSDQEGT-UHFFFAOYSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
2-methyl-4-(6-methylheptyl)phenol
CID 154140199
(E)-N-[(4-hydroxy-3-methylphenyl)methyl]-8-methylnon-6-enamide;N-[(4-hydroxy-3-methylphenyl)methyl]-8-methyl-6-oxononanamide;N-[(4-hydroxy-3-methylphenyl)methyl]-8-methyl-7-oxononanamide
CID 157468091
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
4-butyl-2-methylphenol
CID 10964856
(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
CID 58559668
5-(4-hydroxy-3-methylphenyl)-4-methylpentan-2-one
CID 83922980
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione?
The IUPAC name of 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione (CID 159303536) is 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione?
The canonical SMILES for 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione is Cc1cc(CCC(=O)CCCCC(=O)CC(C)C)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione?
The InChIKey is DNSXZTKZSDQEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-14(2)12-18(21)7-5-4-6-17(20)10-8-16-9-11-19(22)15(3)13-16/h9,11,13-14,22H,4-8,10,12H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione?
1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione has a molecular weight of 304.43 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione is sourced from PubChem (CID 159303536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).