1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane

C18H31Cl — CID 153404685

IUPAC1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane
SMILESC=C(CC)c1ccc(C)cc1Cl.CC.CCCCC
InChIInChI=1S/C11H13Cl.C5H12.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-3-5-4-2;1-2/h5-7H,3-4H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyLIUWUJSLGXRSSF-UHFFFAOYSA-N
MW282.90 g/mol
LogP7.29
Rot. Bonds4

About 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane

1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane (PubChem CID 153404685) has the molecular formula C18H31Cl and a molecular weight of 282.90 g/mol. Its IUPAC name is 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane.

Molecular Properties

Compound Name1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane
PubChem CID153404685
Molecular FormulaC18H31Cl
Molecular Weight282.90 g/mol
Exact Mass282.21
IUPAC Name1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane
SMILESC=C(CC)c1ccc(C)cc1Cl.CC.CCCCC
InChIInChI=1S/C11H13Cl.C5H12.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-3-5-4-2;1-2/h5-7H,3-4H2,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyLIUWUJSLGXRSSF-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.90
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(2-chloro-4-methylphenyl)ethenamine
CID 142112341
2-but-1-en-2-yl-4-methylphenol
CID 142975945
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
2-but-1-en-2-yl-5-methylbenzoic acid
CID 124704761
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
2-but-1-en-2-yl-1,3-dichloro-5-methylbenzene
CID 144910794
1-(2-chloro-4-methylphenyl)-N,N-dimethylethenamine
CID 167033688
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
1-chloro-4-methylbenzene;pentane
CID 142041532
ethane;pentane;1,3-xylene
CID 142052962

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane?
The IUPAC name of 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane (CID 153404685) is 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane.
What is the SMILES notation for 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane?
The canonical SMILES for 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane is C=C(CC)c1ccc(C)cc1Cl.CC.CCCCC.
What is the InChIKey of 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane?
The InChIKey is LIUWUJSLGXRSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl.C5H12.C2H6/c1-4-9(3)10-6-5-8(2)7-11(10)12;1-3-5-4-2;1-2/h5-7H,3-4H2,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane?
1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane has a molecular weight of 282.90 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-2-chloro-4-methylbenzene;ethane;pentane is sourced from PubChem (CID 153404685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).