3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane

C41H52 — CID 142024243

IUPAC3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane
SMILESC=C(C1=Cc2cccc(CCc3cccc(CC/C(C)=C/C=c4/ccccc4=C)c3)c2C(C)C1)C1CC1.CC.CC
InChIInChI=1S/C37H40.2C2H6/c1-26(16-19-32-12-6-5-9-27(32)2)15-17-30-10-7-11-31(24-30)18-20-34-13-8-14-35-25-36(23-28(3)37(34)35)29(4)33-21-22-33;2*1-2/h5-14,16,19,24-25,28,33H,2,4,15,17-18,20-23H2,1,3H3;2*1-2H3/b26-16+,32-19-;;
InChIKeyYXWWCCMYRDIAJC-AWFOPJJZSA-N
MW544.87 g/mol
LogP10.15
Rot. Bonds9

About 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane

3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane (PubChem CID 142024243) has the molecular formula C41H52 and a molecular weight of 544.87 g/mol. Its IUPAC name is 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane.

Molecular Properties

Compound Name3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane
PubChem CID142024243
Molecular FormulaC41H52
Molecular Weight544.87 g/mol
Exact Mass544.41
IUPAC Name3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane
SMILESC=C(C1=Cc2cccc(CCc3cccc(CC/C(C)=C/C=c4/ccccc4=C)c3)c2C(C)C1)C1CC1.CC.CC
InChIInChI=1S/C37H40.2C2H6/c1-26(16-19-32-12-6-5-9-27(32)2)15-17-30-10-7-11-31(24-30)18-20-34-13-8-14-35-25-36(23-28(3)37(34)35)29(4)33-21-22-33;2*1-2/h5-14,16,19,24-25,28,33H,2,4,15,17-18,20-23H2,1,3H3;2*1-2H3/b26-16+,32-19-;;
InChIKeyYXWWCCMYRDIAJC-AWFOPJJZSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane?
The IUPAC name of 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane (CID 142024243) is 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane.
What is the SMILES notation for 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane?
The canonical SMILES for 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane is C=C(C1=Cc2cccc(CCc3cccc(CC/C(C)=C/C=c4/ccccc4=C)c3)c2C(C)C1)C1CC1.CC.CC.
What is the InChIKey of 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane?
The InChIKey is YXWWCCMYRDIAJC-AWFOPJJZSA-N. The full InChI is InChI=1S/C37H40.2C2H6/c1-26(16-19-32-12-6-5-9-27(32)2)15-17-30-10-7-11-31(24-30)18-20-34-13-8-14-35-25-36(23-28(3)37(34)35)29(4)33-21-22-33;2*1-2/h5-14,16,19,24-25,28,33H,2,4,15,17-18,20-23H2,1,3H3;2*1-2H3/b26-16+,32-19-;;.
What are the key properties of 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane?
3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane has a molecular weight of 544.87 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethenyl)-1-methyl-8-[2-[3-[(E,5Z)-3-methyl-5-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]phenyl]ethyl]-1,2-dihydronaphthalene;ethane is sourced from PubChem (CID 142024243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).