methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol

C33H80O2 — CID 162009932

IUPACmethane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C1CCC(C)CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H32O2.12CH4/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;;;;;;;;;;;;/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3;12*1H4
InChIKeyYTIKCJNLHVTCTE-UHFFFAOYSA-N
MW509.00 g/mol
LogP13.56
Rot. Bonds6

About methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol

methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol (PubChem CID 162009932) has the molecular formula C33H80O2 and a molecular weight of 509.00 g/mol. Its IUPAC name is methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Namemethane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
PubChem CID162009932
Molecular FormulaC33H80O2
Molecular Weight509.00 g/mol
Exact Mass508.62
IUPAC Namemethane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C1CCC(C)CC1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C21H32O2.12CH4/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;;;;;;;;;;;;/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3;12*1H4
InChIKeyYTIKCJNLHVTCTE-UHFFFAOYSA-N
XLogP13.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 513.56
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-[(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153280630
2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153343142
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
2-[(1R,6R)-3-(fluoromethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 157062321
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
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
1-O-[(6aS,9R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870098
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol
CID 10882982
CID 174042717
CID 174042717

Frequently Asked Questions

What is the IUPAC name of methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol (CID 162009932) is methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C1CCC(C)CC1c1c(O)cc(CCCCC)cc1O.
What is the InChIKey of methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
The InChIKey is YTIKCJNLHVTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2.12CH4/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3;;;;;;;;;;;;/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3;12*1H4.
What are the key properties of methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol?
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol has a molecular weight of 509.00 g/mol, XLogP of 13.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 162009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).