4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol

C20H27IO2 — CID 168900336

IUPAC4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CC(C)=C[C@H]1c1c(O)cc(CCCCC)c(I)c1O
InChIInChI=1S/C20H27IO2/c1-5-6-7-8-14-11-17(22)18(20(23)19(14)21)16-10-13(4)9-15(16)12(2)3/h10-11,15-16,22-23H,2,5-9H2,1,3-4H3/t15-,16+/m0/s1
InChIKeyNZVICHYKYHVIOL-JKSUJKDBSA-N
MW426.34 g/mol
LogP6.06
Rot. Bonds6

About 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol

4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 168900336) has the molecular formula C20H27IO2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID168900336
Molecular FormulaC20H27IO2
Molecular Weight426.34 g/mol
Exact Mass426.11
IUPAC Name4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CC(C)=C[C@H]1c1c(O)cc(CCCCC)c(I)c1O
InChIInChI=1S/C20H27IO2/c1-5-6-7-8-14-11-17(22)18(20(23)19(14)21)16-10-13(4)9-15(16)12(2)3/h10-11,15-16,22-23H,2,5-9H2,1,3-4H3/t15-,16+/m0/s1
InChIKeyNZVICHYKYHVIOL-JKSUJKDBSA-N
XLogP6.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-4-(oxetan-2-yl)-5-pentylbenzene-1,3-diol
CID 155575289
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 164973515
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
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 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 168900336) is 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)[C@@H]1CC(C)=C[C@H]1c1c(O)cc(CCCCC)c(I)c1O.
What is the InChIKey of 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is NZVICHYKYHVIOL-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27IO2/c1-5-6-7-8-14-11-17(22)18(20(23)19(14)21)16-10-13(4)9-15(16)12(2)3/h10-11,15-16,22-23H,2,5-9H2,1,3-4H3/t15-,16+/m0/s1.
What are the key properties of 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol?
4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 426.34 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 168900336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).