2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol

C22H32O2 — CID 153343142

IUPAC2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CC=C(CC)CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C22H32O2/c1-5-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(6-2)10-11-18(19)15(3)4/h10,13-14,18-19,23-24H,3,5-9,11-12H2,1-2,4H3/t18-,19?/m1/s1
InChIKeyWGXCBZKRQDLNHK-MRTLOADZSA-N
MW328.50 g/mol
LogP6.24
Rot. Bonds7

About 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol

2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 153343142) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID153343142
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CC=C(CC)CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C22H32O2/c1-5-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(6-2)10-11-18(19)15(3)4/h10,13-14,18-19,23-24H,3,5-9,11-12H2,1-2,4H3/t18-,19?/m1/s1
InChIKeyWGXCBZKRQDLNHK-MRTLOADZSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494847
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
2-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153280630
2-[(1R,6R)-3-(fluoromethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 157062321
CID 174042717
CID 174042717
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
N-[2-[2-[2-[2-[2-[2-[2-[2-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzamide
CID 159357885
(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid
CID 168900338
(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
2-ethyl-5-nonylphenol
CID 54394722

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol (CID 153343142) is 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)[C@H]1CC=C(CC)CC1c1c(O)cc(CCCCC)cc1O.
What is the InChIKey of 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is WGXCBZKRQDLNHK-MRTLOADZSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(6-2)10-11-18(19)15(3)4/h10,13-14,18-19,23-24H,3,5-9,11-12H2,1-2,4H3/t18-,19?/m1/s1.
What are the key properties of 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol?
2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 328.50 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 153343142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).