2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal

C21H28O3 — CID 146666345

IUPAC2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H28O3/c1-4-5-6-7-16-11-19(23)21(20(24)12-16)18-10-14(2)8-9-17(18)15(3)13-22/h10-13,17-18,23-24H,3-9H2,1-2H3/t17-,18?/m0/s1
InChIKeyFRMGXHQCAWNSFJ-ZENAZSQFSA-N
MW328.45 g/mol
LogP5.03
Rot. Bonds7

About 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal

2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal (PubChem CID 146666345) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
PubChem CID146666345
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H28O3/c1-4-5-6-7-16-11-19(23)21(20(24)12-16)18-10-14(2)8-9-17(18)15(3)13-22/h10-13,17-18,23-24H,3-9H2,1-2H3/t17-,18?/m0/s1
InChIKeyFRMGXHQCAWNSFJ-ZENAZSQFSA-N
XLogP5.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 14589390
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
CID 164543723
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The IUPAC name of 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal (CID 146666345) is 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal is C=C(C=O)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O.
What is the InChIKey of 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The InChIKey is FRMGXHQCAWNSFJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-5-6-7-16-11-19(23)21(20(24)12-16)18-10-14(2)8-9-17(18)15(3)13-22/h10-13,17-18,23-24H,3-9H2,1-2H3/t17-,18?/m0/s1.
What are the key properties of 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal has a molecular weight of 328.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal is sourced from PubChem (CID 146666345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).