2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene

C36H60F2O — CID 142991332

IUPAC2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene
SMILESC=C(/C=C(\C)C(=C)C)C/C=C(\C)c1ccc(O)c(C(C)(F)F)c1.C=C(C)C.C=CC.CC.CCCCCCC
InChIInChI=1S/C20H24F2O.C7H16.C4H8.C3H6.C2H6/c1-13(2)16(5)11-14(3)7-8-15(4)17-9-10-19(23)18(12-17)20(6,21)22;1-3-5-7-6-4-2;1-4(2)3;1-3-2;1-2/h8-12,23H,1,3,7H2,2,4-6H3;3-7H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;1-2H3/b15-8+,16-11+;;;;
InChIKeySQXNFRXEQLDFAT-RNBJGJJRSA-N
MW546.87 g/mol
LogP13.15
Rot. Bonds10

About 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene

2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene (PubChem CID 142991332) has the molecular formula C36H60F2O and a molecular weight of 546.87 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene
PubChem CID142991332
Molecular FormulaC36H60F2O
Molecular Weight546.87 g/mol
Exact Mass546.46
IUPAC Name2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene
SMILESC=C(/C=C(\C)C(=C)C)C/C=C(\C)c1ccc(O)c(C(C)(F)F)c1.C=C(C)C.C=CC.CC.CCCCCCC
InChIInChI=1S/C20H24F2O.C7H16.C4H8.C3H6.C2H6/c1-13(2)16(5)11-14(3)7-8-15(4)17-9-10-19(23)18(12-17)20(6,21)22;1-3-5-7-6-4-2;1-4(2)3;1-3-2;1-2/h8-12,23H,1,3,7H2,2,4-6H3;3-7H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;1-2H3/b15-8+,16-11+;;;;
InChIKeySQXNFRXEQLDFAT-RNBJGJJRSA-N
XLogP13.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene?
The IUPAC name of 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene (CID 142991332) is 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene?
The canonical SMILES for 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene is C=C(/C=C(\C)C(=C)C)C/C=C(\C)c1ccc(O)c(C(C)(F)F)c1.C=C(C)C.C=CC.CC.CCCCCCC.
What is the InChIKey of 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene?
The InChIKey is SQXNFRXEQLDFAT-RNBJGJJRSA-N. The full InChI is InChI=1S/C20H24F2O.C7H16.C4H8.C3H6.C2H6/c1-13(2)16(5)11-14(3)7-8-15(4)17-9-10-19(23)18(12-17)20(6,21)22;1-3-5-7-6-4-2;1-4(2)3;1-3-2;1-2/h8-12,23H,1,3,7H2,2,4-6H3;3-7H2,1-2H3;1H2,2-3H3;3H,1H2,2H3;1-2H3/b15-8+,16-11+;;;;.
What are the key properties of 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene?
2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene has a molecular weight of 546.87 g/mol, XLogP of 13.15, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-4-[(2E,6E)-7,8-dimethyl-5-methylidenenona-2,6,8-trien-2-yl]phenol;ethane;heptane;2-methylprop-1-ene;prop-1-ene is sourced from PubChem (CID 142991332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).