1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane

C43H61NO — CID 144523729

IUPAC1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane
SMILESC=C(C)C(C)(C)CC(CCc1ccc(CC(C)=O)cc1)C1=C(C)CN=C1C.CC.Cc1ccc(C(C)C2=CCCC=C2)c(C)c1
InChIInChI=1S/C25H35NO.C16H20.C2H6/c1-17(2)25(6,7)15-23(24-18(3)16-26-20(24)5)13-12-21-8-10-22(11-9-21)14-19(4)27;1-12-9-10-16(13(2)11-12)14(3)15-7-5-4-6-8-15;1-2/h8-11,23H,1,12-16H2,2-7H3;5,7-11,14H,4,6H2,1-3H3;1-2H3
InChIKeySXXUFPMPVHBYBO-UHFFFAOYSA-N
MW607.97 g/mol
LogP11.86
Rot. Bonds11

About 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane

1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane (PubChem CID 144523729) has the molecular formula C43H61NO and a molecular weight of 607.97 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane.

Molecular Properties

Compound Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane
PubChem CID144523729
Molecular FormulaC43H61NO
Molecular Weight607.97 g/mol
Exact Mass607.48
IUPAC Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane
SMILESC=C(C)C(C)(C)CC(CCc1ccc(CC(C)=O)cc1)C1=C(C)CN=C1C.CC.Cc1ccc(C(C)C2=CCCC=C2)c(C)c1
InChIInChI=1S/C25H35NO.C16H20.C2H6/c1-17(2)25(6,7)15-23(24-18(3)16-26-20(24)5)13-12-21-8-10-22(11-9-21)14-19(4)27;1-12-9-10-16(13(2)11-12)14(3)15-7-5-4-6-8-15;1-2/h8-11,23H,1,12-16H2,2-7H3;5,7-11,14H,4,6H2,1-3H3;1-2H3
InChIKeySXXUFPMPVHBYBO-UHFFFAOYSA-N
XLogP11.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane?
The IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane (CID 144523729) is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane.
What is the SMILES notation for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane?
The canonical SMILES for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane is C=C(C)C(C)(C)CC(CCc1ccc(CC(C)=O)cc1)C1=C(C)CN=C1C.CC.Cc1ccc(C(C)C2=CCCC=C2)c(C)c1.
What is the InChIKey of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane?
The InChIKey is SXXUFPMPVHBYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO.C16H20.C2H6/c1-17(2)25(6,7)15-23(24-18(3)16-26-20(24)5)13-12-21-8-10-22(11-9-21)14-19(4)27;1-12-9-10-16(13(2)11-12)14(3)15-7-5-4-6-8-15;1-2/h8-11,23H,1,12-16H2,2-7H3;5,7-11,14H,4,6H2,1-3H3;1-2H3.
What are the key properties of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane?
1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane has a molecular weight of 607.97 g/mol, XLogP of 11.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane is sourced from PubChem (CID 144523729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).