methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)

C31H40O3 — CID 167541647

IUPACmethane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)
SMILESC.C/C=C/c1cccc(C(C)C)c1O.C/C=C/c1ccccc1O.C/C=C/c1ccccc1O
InChIInChI=1S/C12H16O.2C9H10O.CH4/c1-4-6-10-7-5-8-11(9(2)3)12(10)13;2*1-2-5-8-6-3-4-7-9(8)10;/h4-9,13H,1-3H3;2*2-7,10H,1H3;1H4/b6-4+;2*5-2+;
InChIKeyBGRYCHARLDUSFM-PRMYWLQESA-N
MW460.66 g/mol
LogP9.04
Rot. Bonds4

About methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)

methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol) (PubChem CID 167541647) has the molecular formula C31H40O3 and a molecular weight of 460.66 g/mol. Its IUPAC name is methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol).

Molecular Properties

Compound Namemethane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)
PubChem CID167541647
Molecular FormulaC31H40O3
Molecular Weight460.66 g/mol
Exact Mass460.30
IUPAC Namemethane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)
SMILESC.C/C=C/c1cccc(C(C)C)c1O.C/C=C/c1ccccc1O.C/C=C/c1ccccc1O
InChIInChI=1S/C12H16O.2C9H10O.CH4/c1-4-6-10-7-5-8-11(9(2)3)12(10)13;2*1-2-5-8-6-3-4-7-9(8)10;/h4-9,13H,1-3H3;2*2-7,10H,1H3;1H4/b6-4+;2*5-2+;
InChIKeyBGRYCHARLDUSFM-PRMYWLQESA-N
XLogP9.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis[(E)-prop-1-enyl]phenol
CID 21472692
2,6-di(propan-2-yl)phenol;silver
CID 174803720
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
2-bromo-6-propan-2-ylphenol
CID 14663965
2-penta-1,3-dienylphenol
CID 141162259
dimethylalumane;tris(2,6-di(propan-2-yl)phenol)
CID 173121880
2-phenylmethoxy-1-propan-2-yl-3-[(E)-prop-1-enyl]benzene
CID 168954401
2-(2-chlorophenyl)sulfanyl-6-prop-1-enylphenol
CID 54072915
2,5-bis(prop-1-enyl)naphthalen-1-ol
CID 57184250
2-(2-hydroxyphenyl)-3-prop-1-enylphenol
CID 175962798
4-[(E)-prop-1-enyl]benzene-1,2,3-triol
CID 19910343

Frequently Asked Questions

What is the IUPAC name of methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)?
The IUPAC name of methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol) (CID 167541647) is methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol).
What is the SMILES notation for methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)?
The canonical SMILES for methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol) is C.C/C=C/c1cccc(C(C)C)c1O.C/C=C/c1ccccc1O.C/C=C/c1ccccc1O.
What is the InChIKey of methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)?
The InChIKey is BGRYCHARLDUSFM-PRMYWLQESA-N. The full InChI is InChI=1S/C12H16O.2C9H10O.CH4/c1-4-6-10-7-5-8-11(9(2)3)12(10)13;2*1-2-5-8-6-3-4-7-9(8)10;/h4-9,13H,1-3H3;2*2-7,10H,1H3;1H4/b6-4+;2*5-2+;.
What are the key properties of methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol)?
methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol) has a molecular weight of 460.66 g/mol, XLogP of 9.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-propan-2-yl-6-[(E)-prop-1-enyl]phenol;bis(2-[(E)-prop-1-enyl]phenol) is sourced from PubChem (CID 167541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).