(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine

C46H77N — CID 143866030

IUPAC(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine
SMILESC=C(C)CCCCC(=C)c1ccc(CC)cc1.CC.CC.CCC/C(C)=C/C=C(\C)CC.Cc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H24.C14H21N.C11H20.2C2H6/c1-5-16-10-12-17(13-11-16)15(4)9-7-6-8-14(2)3;1-13-6-8-14(9-7-13)5-4-12-15-10-2-3-11-15;1-5-7-11(4)9-8-10(3)6-2;2*1-2/h10-13H,2,4-9H2,1,3H3;6-9H,2-5,10-12H2,1H3;8-9H,5-7H2,1-4H3;2*1-2H3/b;;10-8+,11-9+;;
InChIKeyGOCFKIKZDLMNRE-UWKLFZQFSA-N
MW644.13 g/mol
LogP14.56
Rot. Bonds15

About (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine

(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine (PubChem CID 143866030) has the molecular formula C46H77N and a molecular weight of 644.13 g/mol. Its IUPAC name is (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine.

Molecular Properties

Compound Name(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine
PubChem CID143866030
Molecular FormulaC46H77N
Molecular Weight644.13 g/mol
Exact Mass643.61
IUPAC Name(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine
SMILESC=C(C)CCCCC(=C)c1ccc(CC)cc1.CC.CC.CCC/C(C)=C/C=C(\C)CC.Cc1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C17H24.C14H21N.C11H20.2C2H6/c1-5-16-10-12-17(13-11-16)15(4)9-7-6-8-14(2)3;1-13-6-8-14(9-7-13)5-4-12-15-10-2-3-11-15;1-5-7-11(4)9-8-10(3)6-2;2*1-2/h10-13H,2,4-9H2,1,3H3;6-9H,2-5,10-12H2,1H3;8-9H,5-7H2,1-4H3;2*1-2H3/b;;10-8+,11-9+;;
InChIKeyGOCFKIKZDLMNRE-UWKLFZQFSA-N
XLogP14.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine?
The IUPAC name of (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine (CID 143866030) is (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine.
What is the SMILES notation for (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine?
The canonical SMILES for (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine is C=C(C)CCCCC(=C)c1ccc(CC)cc1.CC.CC.CCC/C(C)=C/C=C(\C)CC.Cc1ccc(CCCN2CCCC2)cc1.
What is the InChIKey of (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine?
The InChIKey is GOCFKIKZDLMNRE-UWKLFZQFSA-N. The full InChI is InChI=1S/C17H24.C14H21N.C11H20.2C2H6/c1-5-16-10-12-17(13-11-16)15(4)9-7-6-8-14(2)3;1-13-6-8-14(9-7-13)5-4-12-15-10-2-3-11-15;1-5-7-11(4)9-8-10(3)6-2;2*1-2/h10-13H,2,4-9H2,1,3H3;6-9H,2-5,10-12H2,1H3;8-9H,5-7H2,1-4H3;2*1-2H3/b;;10-8+,11-9+;;.
What are the key properties of (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine?
(3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine has a molecular weight of 644.13 g/mol, XLogP of 14.56, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,6-dimethylnona-3,5-diene;ethane;1-ethyl-4-(7-methylocta-1,7-dien-2-yl)benzene;1-[3-(4-methylphenyl)propyl]pyrrolidine is sourced from PubChem (CID 143866030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).