5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid

C17H30O4 — CID 176900201

IUPAC5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
SMILESCOC(=O)CCCCC1CCCCC1CCCCC(=O)O
InChIInChI=1S/C17H30O4/c1-21-17(20)13-7-5-11-15-9-3-2-8-14(15)10-4-6-12-16(18)19/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyPVZRNYGYSVUUFN-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds10

About 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid

5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid (PubChem CID 176900201) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
PubChem CID176900201
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
SMILESCOC(=O)CCCCC1CCCCC1CCCCC(=O)O
InChIInChI=1S/C17H30O4/c1-21-17(20)13-7-5-11-15-9-3-2-8-14(15)10-4-6-12-16(18)19/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyPVZRNYGYSVUUFN-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.17
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

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 4-(2-methoxycyclohexyl)butanoate
CID 12546372
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
cyclohexanol;dimethyl hexanedioate
CID 19805859
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid?
The IUPAC name of 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid (CID 176900201) is 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid.
What is the SMILES notation for 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid?
The canonical SMILES for 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid is COC(=O)CCCCC1CCCCC1CCCCC(=O)O.
What is the InChIKey of 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid?
The InChIKey is PVZRNYGYSVUUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-21-17(20)13-7-5-11-15-9-3-2-8-14(15)10-4-6-12-16(18)19/h14-15H,2-13H2,1H3,(H,18,19).
What are the key properties of 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid?
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid is sourced from PubChem (CID 176900201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).