1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone

C26H38O — CID 144777077

IUPAC1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone
SMILESC/C=C\c1ccc(C(C)=O)cc1C.CC.CCc1cc(CC)c(C)cc1C
InChIInChI=1S/C12H14O.C12H18.C2H6/c1-4-5-11-6-7-12(10(3)13)8-9(11)2;1-5-11-8-12(6-2)10(4)7-9(11)3;1-2/h4-8H,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b5-4-;;
InChIKeyWNCMFWMXNQTRCP-WNCVTPEDSA-N
MW366.59 g/mol
LogP7.69
Rot. Bonds4

About 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone

1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone (PubChem CID 144777077) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone
PubChem CID144777077
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone
SMILESC/C=C\c1ccc(C(C)=O)cc1C.CC.CCc1cc(CC)c(C)cc1C
InChIInChI=1S/C12H14O.C12H18.C2H6/c1-4-5-11-6-7-12(10(3)13)8-9(11)2;1-5-11-8-12(6-2)10(4)7-9(11)3;1-2/h4-8H,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b5-4-;;
InChIKeyWNCMFWMXNQTRCP-WNCVTPEDSA-N
XLogP7.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone?
The IUPAC name of 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone (CID 144777077) is 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone is C/C=C\c1ccc(C(C)=O)cc1C.CC.CCc1cc(CC)c(C)cc1C.
What is the InChIKey of 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone?
The InChIKey is WNCMFWMXNQTRCP-WNCVTPEDSA-N. The full InChI is InChI=1S/C12H14O.C12H18.C2H6/c1-4-5-11-6-7-12(10(3)13)8-9(11)2;1-5-11-8-12(6-2)10(4)7-9(11)3;1-2/h4-8H,1-3H3;7-8H,5-6H2,1-4H3;1-2H3/b5-4-;;.
What are the key properties of 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone?
1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone has a molecular weight of 366.59 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-2,4-dimethylbenzene;ethane;1-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 144777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).