3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol

C24H32O8 — CID 159102179

IUPAC3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(CC(=O)O)CC(=O)O)cc1.COc1ccc(C(CCO)CCO)cc1
InChIInChI=1S/C12H14O5.C12H18O3/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16;1-15-12-4-2-10(3-5-12)11(6-8-13)7-9-14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16);2-5,11,13-14H,6-9H2,1H3
InChIKeyKDKRDKYLBIJBKI-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.27
Rot. Bonds12

About 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol

3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol (PubChem CID 159102179) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
PubChem CID159102179
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(CC(=O)O)CC(=O)O)cc1.COc1ccc(C(CCO)CCO)cc1
InChIInChI=1S/C12H14O5.C12H18O3/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16;1-15-12-4-2-10(3-5-12)11(6-8-13)7-9-14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16);2-5,11,13-14H,6-9H2,1H3
InChIKeyKDKRDKYLBIJBKI-UHFFFAOYSA-N
XLogP3.27
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-3-phenylpentan-1-ol
CID 71490427
N-(5-hydroxy-3-phenylpentyl)-4-methoxybenzamide
CID 121112144
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
CID 115037588
1-(5-hydroxy-3-phenylpentyl)-3-(4-methoxyphenyl)urea
CID 121112426
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid
CID 102501166
3-(3,4-dichlorophenyl)-5-hydroxy-N-(4-methoxyphenyl)-N-methylpentanamide
CID 19029316

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol?
The IUPAC name of 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol (CID 159102179) is 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol.
What is the SMILES notation for 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol?
The canonical SMILES for 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol is COc1ccc(C(CC(=O)O)CC(=O)O)cc1.COc1ccc(C(CCO)CCO)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol?
The InChIKey is KDKRDKYLBIJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5.C12H18O3/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16;1-15-12-4-2-10(3-5-12)11(6-8-13)7-9-14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16);2-5,11,13-14H,6-9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol?
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol has a molecular weight of 448.51 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol is sourced from PubChem (CID 159102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).