1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one

C22H38O — CID 145234028

IUPAC1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one
SMILESCC.CCCCC(C)=O.CCc1ccc(CC2CCCC2)cc1
InChIInChI=1S/C14H20.C6H12O.C2H6/c1-2-12-7-9-14(10-8-12)11-13-5-3-4-6-13;1-3-4-5-6(2)7;1-2/h7-10,13H,2-6,11H2,1H3;3-5H2,1-2H3;1-2H3
InChIKeyYOOUOVBYSNKFJX-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.77
Rot. Bonds6

About 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one

1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one (PubChem CID 145234028) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one
PubChem CID145234028
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one
SMILESCC.CCCCC(C)=O.CCc1ccc(CC2CCCC2)cc1
InChIInChI=1S/C14H20.C6H12O.C2H6/c1-2-12-7-9-14(10-8-12)11-13-5-3-4-6-13;1-3-4-5-6(2)7;1-2/h7-10,13H,2-6,11H2,1H3;3-5H2,1-2H3;1-2H3
InChIKeyYOOUOVBYSNKFJX-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one?
The IUPAC name of 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one (CID 145234028) is 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one.
What is the SMILES notation for 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one?
The canonical SMILES for 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one is CC.CCCCC(C)=O.CCc1ccc(CC2CCCC2)cc1.
What is the InChIKey of 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one?
The InChIKey is YOOUOVBYSNKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C6H12O.C2H6/c1-2-12-7-9-14(10-8-12)11-13-5-3-4-6-13;1-3-4-5-6(2)7;1-2/h7-10,13H,2-6,11H2,1H3;3-5H2,1-2H3;1-2H3.
What are the key properties of 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one?
1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one has a molecular weight of 318.55 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one is sourced from PubChem (CID 145234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).