3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene

C41H42O13 — CID 159585688

IUPAC3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
SMILESCCCOc1ccccc1.Cc1ccc(O)cc1C.O=C(O)c1ccc(O)cc1C(=O)O.O=C(O)c1ccc(OCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O6.C9H12O.C8H6O5.C8H10O/c17-15(18)13-7-6-12(10-14(13)16(19)20)22-9-8-21-11-4-2-1-3-5-11;1-2-8-10-9-6-4-3-5-7-9;9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-6-3-4-8(9)5-7(6)2/h1-7,10H,8-9H2,(H,17,18)(H,19,20);3-7H,2,8H2,1H3;1-3,9H,(H,10,11)(H,12,13);3-5,9H,1-2H3
InChIKeyMJOUQKJOMPWJIY-UHFFFAOYSA-N
MW742.77 g/mol
LogP7.81
Rot. Bonds12

About 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene

3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene (PubChem CID 159585688) has the molecular formula C41H42O13 and a molecular weight of 742.77 g/mol. Its IUPAC name is 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene.

Molecular Properties

Compound Name3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
PubChem CID159585688
Molecular FormulaC41H42O13
Molecular Weight742.77 g/mol
Exact Mass742.26
IUPAC Name3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
SMILESCCCOc1ccccc1.Cc1ccc(O)cc1C.O=C(O)c1ccc(O)cc1C(=O)O.O=C(O)c1ccc(OCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O6.C9H12O.C8H6O5.C8H10O/c17-15(18)13-7-6-12(10-14(13)16(19)20)22-9-8-21-11-4-2-1-3-5-11;1-2-8-10-9-6-4-3-5-7-9;9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-6-3-4-8(9)5-7(6)2/h1-7,10H,8-9H2,(H,17,18)(H,19,20);3-7H,2,8H2,1H3;1-3,9H,(H,10,11)(H,12,13);3-5,9H,1-2H3
InChIKeyMJOUQKJOMPWJIY-UHFFFAOYSA-N
XLogP7.81
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.77
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-amino-5-propoxybenzoic acid
CID 12719187
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
ethane;4-phenylmethoxyphthalic acid
CID 90802135
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
2-(4-propoxyphenyl)benzoic acid
CID 62802761

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene?
The IUPAC name of 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene (CID 159585688) is 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene.
What is the SMILES notation for 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene?
The canonical SMILES for 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene is CCCOc1ccccc1.Cc1ccc(O)cc1C.O=C(O)c1ccc(O)cc1C(=O)O.O=C(O)c1ccc(OCCOc2ccccc2)cc1C(=O)O.
What is the InChIKey of 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene?
The InChIKey is MJOUQKJOMPWJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6.C9H12O.C8H6O5.C8H10O/c17-15(18)13-7-6-12(10-14(13)16(19)20)22-9-8-21-11-4-2-1-3-5-11;1-2-8-10-9-6-4-3-5-7-9;9-4-1-2-5(7(10)11)6(3-4)8(12)13;1-6-3-4-8(9)5-7(6)2/h1-7,10H,8-9H2,(H,17,18)(H,19,20);3-7H,2,8H2,1H3;1-3,9H,(H,10,11)(H,12,13);3-5,9H,1-2H3.
What are the key properties of 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene?
3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene has a molecular weight of 742.77 g/mol, XLogP of 7.81, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene is sourced from PubChem (CID 159585688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).