4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

C21H28O4 — CID 155570367

IUPAC4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
SMILESC=COc1cc(CCCCC)c(C(=O)O)c(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C21H28O4/c1-4-6-7-10-16-13-17(25-5-2)18(20(22)19(16)21(23)24)15-11-8-9-14(3)12-15/h5,12-13,15,22H,2,4,6-11H2,1,3H3,(H,23,24)/t15-/m0/s1
InChIKeyBWNNBEZDJWOEEL-HNNXBMFYSA-N
MW344.45 g/mol
LogP5.56
Rot. Bonds8

About 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid

4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (PubChem CID 155570367) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.

Molecular Properties

Compound Name4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
PubChem CID155570367
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
SMILESC=COc1cc(CCCCC)c(C(=O)O)c(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C21H28O4/c1-4-6-7-10-16-13-17(25-5-2)18(20(22)19(16)21(23)24)15-11-8-9-14(3)12-15/h5,12-13,15,22H,2,4,6-11H2,1,3H3,(H,23,24)/t15-/m0/s1
InChIKeyBWNNBEZDJWOEEL-HNNXBMFYSA-N
XLogP5.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
CID 164591554
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
CID 158233633
CID 164591569
CID 164591569
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid;[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone;1-methylsulfonylpiperazine
CID 167639183

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The IUPAC name of 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid (CID 155570367) is 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid.
What is the SMILES notation for 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The canonical SMILES for 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is C=COc1cc(CCCCC)c(C(=O)O)c(O)c1[C@@H]1C=C(C)CCC1.
What is the InChIKey of 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
The InChIKey is BWNNBEZDJWOEEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-6-7-10-16-13-17(25-5-2)18(20(22)19(16)21(23)24)15-11-8-9-14(3)12-15/h5,12-13,15,22H,2,4,6-11H2,1,3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid?
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid has a molecular weight of 344.45 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid is sourced from PubChem (CID 155570367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).