5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol

C20H28O4 — CID 164591554

IUPAC5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
SMILESC=COc1c(O)c(CCCCC)c(O)c(O)c1C1C=C(C)CCC1
InChIInChI=1S/C20H28O4/c1-4-6-7-11-15-17(21)19(23)16(20(18(15)22)24-5-2)14-10-8-9-13(3)12-14/h5,12,14,21-23H,2,4,6-11H2,1,3H3
InChIKeyKLSVYZLTIJUNBW-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.27
Rot. Bonds7

About 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol

5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol (PubChem CID 164591554) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol.

Molecular Properties

Compound Name5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
PubChem CID164591554
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
SMILESC=COc1c(O)c(CCCCC)c(O)c(O)c1C1C=C(C)CCC1
InChIInChI=1S/C20H28O4/c1-4-6-7-11-15-17(21)19(23)16(20(18(15)22)24-5-2)14-10-8-9-13(3)12-14/h5,12,14,21-23H,2,4,6-11H2,1,3H3
InChIKeyKLSVYZLTIJUNBW-UHFFFAOYSA-N
XLogP5.27
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

CID 164591569
CID 164591569
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
N-methyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
CID 156825393
4-ethenyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentyl-N-propan-2-ylcyclohexa-1,4-dien-1-amine
CID 156825398
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
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476

Frequently Asked Questions

What is the IUPAC name of 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol?
The IUPAC name of 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol (CID 164591554) is 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol.
What is the SMILES notation for 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol?
The canonical SMILES for 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol is C=COc1c(O)c(CCCCC)c(O)c(O)c1C1C=C(C)CCC1.
What is the InChIKey of 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol?
The InChIKey is KLSVYZLTIJUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-6-7-11-15-17(21)19(23)16(20(18(15)22)24-5-2)14-10-8-9-13(3)12-14/h5,12,14,21-23H,2,4,6-11H2,1,3H3.
What are the key properties of 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol?
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol has a molecular weight of 332.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol is sourced from PubChem (CID 164591554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).