3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol

C21H30O2 — CID 156710447

IUPAC3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol
SMILESC=C(C)C1C=C(c2ccc(CCCCC)c(O)c2O)C(C)CC1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-11-12-18(21(23)20(16)22)19-13-17(14(2)3)10-9-15(19)4/h11-13,15,17,22-23H,2,5-10H2,1,3-4H3
InChIKeyTXXLAXJKXGILFV-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.84
Rot. Bonds6

About 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol

3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol (PubChem CID 156710447) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol
PubChem CID156710447
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol
SMILESC=C(C)C1C=C(c2ccc(CCCCC)c(O)c2O)C(C)CC1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-11-12-18(21(23)20(16)22)19-13-17(14(2)3)10-9-15(19)4/h11-13,15,17,22-23H,2,5-10H2,1,3-4H3
InChIKeyTXXLAXJKXGILFV-UHFFFAOYSA-N
XLogP5.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-6-octylphenol
CID 141122420
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
2,6-dimethyl-3-pentylphenol
CID 22762210
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-(2-pentylphenyl)phenol
CID 66866892
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
(1R,3aS,4R,7S)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
CID 15560288
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
2-undecylnaphthalen-1-ol
CID 139729579
2-(2-hydroxyphenyl)-6-pentylphenol
CID 174858636

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol?
The IUPAC name of 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol (CID 156710447) is 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol.
What is the SMILES notation for 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol?
The canonical SMILES for 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol is C=C(C)C1C=C(c2ccc(CCCCC)c(O)c2O)C(C)CC1.
What is the InChIKey of 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol?
The InChIKey is TXXLAXJKXGILFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-16-11-12-18(21(23)20(16)22)19-13-17(14(2)3)10-9-15(19)4/h11-13,15,17,22-23H,2,5-10H2,1,3-4H3.
What are the key properties of 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol?
3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol has a molecular weight of 314.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl)-6-pentylbenzene-1,2-diol is sourced from PubChem (CID 156710447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).