2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one

C39H56O — CID 144608438

IUPAC2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one
SMILESC=C(c1ccc(C)c(-c2cc(CCCC3CCCC3)ccc2C)c1)c1ccccc1C.CC.CC(C)=O.CCC
InChIInChI=1S/C31H36.C3H6O.C3H8.C2H6/c1-22-10-5-8-15-29(22)25(4)28-19-17-24(3)31(21-28)30-20-27(18-16-23(30)2)14-9-13-26-11-6-7-12-26;1-3(2)4;1-3-2;1-2/h5,8,10,15-21,26H,4,6-7,9,11-14H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3
InChIKeyCTTQLNYDOQINQA-UHFFFAOYSA-N
MW540.88 g/mol
LogP11.89
Rot. Bonds7

About 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one

2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one (PubChem CID 144608438) has the molecular formula C39H56O and a molecular weight of 540.88 g/mol. Its IUPAC name is 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one.

Molecular Properties

Compound Name2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one
PubChem CID144608438
Molecular FormulaC39H56O
Molecular Weight540.88 g/mol
Exact Mass540.43
IUPAC Name2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one
SMILESC=C(c1ccc(C)c(-c2cc(CCCC3CCCC3)ccc2C)c1)c1ccccc1C.CC.CC(C)=O.CCC
InChIInChI=1S/C31H36.C3H6O.C3H8.C2H6/c1-22-10-5-8-15-29(22)25(4)28-19-17-24(3)31(21-28)30-20-27(18-16-23(30)2)14-9-13-26-11-6-7-12-26;1-3(2)4;1-3-2;1-2/h5,8,10,15-21,26H,4,6-7,9,11-14H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3
InChIKeyCTTQLNYDOQINQA-UHFFFAOYSA-N
XLogP11.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one?
The IUPAC name of 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one (CID 144608438) is 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one.
What is the SMILES notation for 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one?
The canonical SMILES for 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one is C=C(c1ccc(C)c(-c2cc(CCCC3CCCC3)ccc2C)c1)c1ccccc1C.CC.CC(C)=O.CCC.
What is the InChIKey of 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one?
The InChIKey is CTTQLNYDOQINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36.C3H6O.C3H8.C2H6/c1-22-10-5-8-15-29(22)25(4)28-19-17-24(3)31(21-28)30-20-27(18-16-23(30)2)14-9-13-26-11-6-7-12-26;1-3(2)4;1-3-2;1-2/h5,8,10,15-21,26H,4,6-7,9,11-14H2,1-3H3;1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one?
2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one has a molecular weight of 540.88 g/mol, XLogP of 11.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyclopentylpropyl)-2-methylphenyl]-1-methyl-4-[1-(2-methylphenyl)ethenyl]benzene;ethane;propane;propan-2-one is sourced from PubChem (CID 144608438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).