methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate

C20H28O4 — CID 135244511

IUPACmethyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC
InChIInChI=1S/C20H28O4/c1-4-5-6-9-15-12-16(21)17(14-10-7-8-13(2)11-14)19(22)18(15)20(23)24-3/h11-12,14,21-22H,4-10H2,1-3H3
InChIKeyFZONDCXLKALPPG-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.83
Rot. Bonds6

About methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate

methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate (PubChem CID 135244511) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
PubChem CID135244511
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC
InChIInChI=1S/C20H28O4/c1-4-5-6-9-15-12-16(21)17(14-10-7-8-13(2)11-14)19(22)18(15)20(23)24-3/h11-12,14,21-22H,4-10H2,1-3H3
InChIKeyFZONDCXLKALPPG-UHFFFAOYSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244434
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
CID 166514098
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The IUPAC name of methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate (CID 135244511) is methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate.
What is the SMILES notation for methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The canonical SMILES for methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1C(=O)OC.
What is the InChIKey of methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
The InChIKey is FZONDCXLKALPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-5-6-9-15-12-16(21)17(14-10-7-8-13(2)11-14)19(22)18(15)20(23)24-3/h11-12,14,21-22H,4-10H2,1-3H3.
What are the key properties of methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate?
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate has a molecular weight of 332.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate is sourced from PubChem (CID 135244511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).