5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene

C25H42O2 — CID 161151221

IUPAC5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
SMILESCC1=CC[C@H](C(C)C)CC1.CCCCCCC(C)(C)c1cc(O)cc(O)c1
InChIInChI=1S/C15H24O2.C10H18/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12;1-8(2)10-6-4-9(3)5-7-10/h9-11,16-17H,4-8H2,1-3H3;4,8,10H,5-7H2,1-3H3/t;10-/m.0/s1
InChIKeyUORYTMMSPPNTIP-CICJTZRQSA-N
MW374.61 g/mol
LogP7.73
Rot. Bonds7

About 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene

5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene (PubChem CID 161151221) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene.

Molecular Properties

Compound Name5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
PubChem CID161151221
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
SMILESCC1=CC[C@H](C(C)C)CC1.CCCCCCC(C)(C)c1cc(O)cc(O)c1
InChIInChI=1S/C15H24O2.C10H18/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12;1-8(2)10-6-4-9(3)5-7-10/h9-11,16-17H,4-8H2,1-3H3;4,8,10H,5-7H2,1-3H3/t;10-/m.0/s1
InChIKeyUORYTMMSPPNTIP-CICJTZRQSA-N
XLogP7.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.73
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

5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene
CID 156810055
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol
CID 143231554
1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 75094485
4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)
CID 156810058
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42625284
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 170610367
2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 71046279
2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 155118805

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene?
The IUPAC name of 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene (CID 161151221) is 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene.
What is the SMILES notation for 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene?
The canonical SMILES for 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene is CC1=CC[C@H](C(C)C)CC1.CCCCCCC(C)(C)c1cc(O)cc(O)c1.
What is the InChIKey of 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene?
The InChIKey is UORYTMMSPPNTIP-CICJTZRQSA-N. The full InChI is InChI=1S/C15H24O2.C10H18/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12;1-8(2)10-6-4-9(3)5-7-10/h9-11,16-17H,4-8H2,1-3H3;4,8,10H,5-7H2,1-3H3/t;10-/m.0/s1.
What are the key properties of 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene?
5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene has a molecular weight of 374.61 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene is sourced from PubChem (CID 161151221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).