5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene

C22H38O2 — CID 156810055

IUPAC5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene
SMILESCC.CC1=CCC(C(C)C)CC1.CCCCc1cc(O)cc(O)c1
InChIInChI=1S/C10H14O2.C10H18.C2H6/c1-2-3-4-8-5-9(11)7-10(12)6-8;1-8(2)10-6-4-9(3)5-7-10;1-2/h5-7,11-12H,2-4H2,1H3;4,8,10H,5-7H2,1-3H3;1-2H3
InChIKeyGFSCAERXPFOKRG-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.86
Rot. Bonds4

About 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene

5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene (PubChem CID 156810055) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene.

Molecular Properties

Compound Name5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene
PubChem CID156810055
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene
SMILESCC.CC1=CCC(C(C)C)CC1.CCCCc1cc(O)cc(O)c1
InChIInChI=1S/C10H14O2.C10H18.C2H6/c1-2-3-4-8-5-9(11)7-10(12)6-8;1-8(2)10-6-4-9(3)5-7-10;1-2/h5-7,11-12H,2-4H2,1H3;4,8,10H,5-7H2,1-3H3;1-2H3
InChIKeyGFSCAERXPFOKRG-UHFFFAOYSA-N
XLogP6.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methyloctan-2-yl)benzene-1,3-diol;(4R)-1-methyl-4-propan-2-ylcyclohexene
CID 161151221
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 171904454
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
3,5-dibutylphenol
CID 15936149
N,N-dibutyl-3-(4-methylcyclohex-3-en-1-yl)butan-1-amine
CID 102454968
CID 175718629
CID 175718629
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
3-butyl-5-propylphenol
CID 69337384
1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol
CID 145154726
4-butan-2-yl-1-methylcyclohexene;5-methylbenzene-4,6-diide-1,3-diol;bis(yttrium)
CID 156810022

Frequently Asked Questions

What is the IUPAC name of 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene?
The IUPAC name of 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene (CID 156810055) is 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene.
What is the SMILES notation for 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene?
The canonical SMILES for 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene is CC.CC1=CCC(C(C)C)CC1.CCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene?
The InChIKey is GFSCAERXPFOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C10H18.C2H6/c1-2-3-4-8-5-9(11)7-10(12)6-8;1-8(2)10-6-4-9(3)5-7-10;1-2/h5-7,11-12H,2-4H2,1H3;4,8,10H,5-7H2,1-3H3;1-2H3.
What are the key properties of 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene?
5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene has a molecular weight of 334.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene is sourced from PubChem (CID 156810055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).