2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid

C21H32O5 — CID 151741693

IUPAC2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid
SMILESCOc1ccc(C(CCC(C)C)C(=O)O)c(C(CCC(C)C)C(=O)O)c1
InChIInChI=1S/C21H32O5/c1-13(2)6-9-17(20(22)23)16-11-8-15(26-5)12-19(16)18(21(24)25)10-7-14(3)4/h8,11-14,17-18H,6-7,9-10H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyRMRDHTOPKKHQPK-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.90
Rot. Bonds11

About 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid

2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid (PubChem CID 151741693) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid
PubChem CID151741693
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid
SMILESCOc1ccc(C(CCC(C)C)C(=O)O)c(C(CCC(C)C)C(=O)O)c1
InChIInChI=1S/C21H32O5/c1-13(2)6-9-17(20(22)23)16-11-8-15(26-5)12-19(16)18(21(24)25)10-7-14(3)4/h8,11-14,17-18H,6-7,9-10H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyRMRDHTOPKKHQPK-UHFFFAOYSA-N
XLogP4.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
CID 150751939
2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
CID 150500133
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
2-(2-amino-5-methoxyphenyl)octanoic acid
CID 106987315
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117350484
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
5-(4-methoxy-2-propan-2-ylphenyl)-5-oxopentanoic acid
CID 82054166

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid?
The IUPAC name of 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid (CID 151741693) is 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid is COc1ccc(C(CCC(C)C)C(=O)O)c(C(CCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid?
The InChIKey is RMRDHTOPKKHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-13(2)6-9-17(20(22)23)16-11-8-15(26-5)12-19(16)18(21(24)25)10-7-14(3)4/h8,11-14,17-18H,6-7,9-10H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid?
2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid has a molecular weight of 364.48 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-4-methylpentyl)-4-methoxyphenyl]-5-methylhexanoic acid is sourced from PubChem (CID 151741693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).