ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol

C28H42O — CID 91453586

IUPACethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol
SMILESCC.CC.CCC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C24H30O.2C2H6/c1-3-24(16-17-24)15-14-21(18-20-10-8-19(2)9-11-20)12-13-22-6-4-5-7-23(22)25;2*1-2/h4-13,21,25H,3,14-18H2,1-2H3;2*1-2H3/b13-12+;;
InChIKeyYOPIXJZSULEEJK-HPAIREQNSA-N
MW394.64 g/mol
LogP8.60
Rot. Bonds8

About ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol

ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol (PubChem CID 91453586) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol.

Molecular Properties

Compound Nameethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol
PubChem CID91453586
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Nameethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol
SMILESCC.CC.CCC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C)cc2)CC1
InChIInChI=1S/C24H30O.2C2H6/c1-3-24(16-17-24)15-14-21(18-20-10-8-19(2)9-11-20)12-13-22-6-4-5-7-23(22)25;2*1-2/h4-13,21,25H,3,14-18H2,1-2H3;2*1-2H3/b13-12+;;
InChIKeyYOPIXJZSULEEJK-HPAIREQNSA-N
XLogP8.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol?
The IUPAC name of ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol (CID 91453586) is ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol.
What is the SMILES notation for ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol?
The canonical SMILES for ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol is CC.CC.CCC1(CCC(/C=C/c2ccccc2O)Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol?
The InChIKey is YOPIXJZSULEEJK-HPAIREQNSA-N. The full InChI is InChI=1S/C24H30O.2C2H6/c1-3-24(16-17-24)15-14-21(18-20-10-8-19(2)9-11-20)12-13-22-6-4-5-7-23(22)25;2*1-2/h4-13,21,25H,3,14-18H2,1-2H3;2*1-2H3/b13-12+;;.
What are the key properties of ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol?
ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol has a molecular weight of 394.64 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol is sourced from PubChem (CID 91453586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).