1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene

C36H48 — CID 145223860

IUPAC1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene
SMILESC=C(/C=C(\C)c1ccc(C(=C)C)cc1)/C(C)=C(\C=C/C)c1ccc(C)cc1.CCC1(CC)CC(C)C1
InChIInChI=1S/C27H30.C9H18/c1-8-9-27(26-12-10-20(4)11-13-26)23(7)21(5)18-22(6)25-16-14-24(15-17-25)19(2)3;1-4-9(5-2)6-8(3)7-9/h8-18H,2,5H2,1,3-4,6-7H3;8H,4-7H2,1-3H3/b9-8-,22-18+,27-23+;
InChIKeyAHYLOBNIMBOCET-VROQBSJASA-N
MW480.78 g/mol
LogP11.26
Rot. Bonds8

About 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene

1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene (PubChem CID 145223860) has the molecular formula C36H48 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene.

Molecular Properties

Compound Name1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene
PubChem CID145223860
Molecular FormulaC36H48
Molecular Weight480.78 g/mol
Exact Mass480.38
IUPAC Name1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene
SMILESC=C(/C=C(\C)c1ccc(C(=C)C)cc1)/C(C)=C(\C=C/C)c1ccc(C)cc1.CCC1(CC)CC(C)C1
InChIInChI=1S/C27H30.C9H18/c1-8-9-27(26-12-10-20(4)11-13-26)23(7)21(5)18-22(6)25-16-14-24(15-17-25)19(2)3;1-4-9(5-2)6-8(3)7-9/h8-18H,2,5H2,1,3-4,6-7H3;8H,4-7H2,1-3H3/b9-8-,22-18+,27-23+;
InChIKeyAHYLOBNIMBOCET-VROQBSJASA-N
XLogP11.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene?
The IUPAC name of 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene (CID 145223860) is 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene.
What is the SMILES notation for 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene?
The canonical SMILES for 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene is C=C(/C=C(\C)c1ccc(C(=C)C)cc1)/C(C)=C(\C=C/C)c1ccc(C)cc1.CCC1(CC)CC(C)C1.
What is the InChIKey of 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene?
The InChIKey is AHYLOBNIMBOCET-VROQBSJASA-N. The full InChI is InChI=1S/C27H30.C9H18/c1-8-9-27(26-12-10-20(4)11-13-26)23(7)21(5)18-22(6)25-16-14-24(15-17-25)19(2)3;1-4-9(5-2)6-8(3)7-9/h8-18H,2,5H2,1,3-4,6-7H3;8H,4-7H2,1-3H3/b9-8-,22-18+,27-23+;.
What are the key properties of 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene?
1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene has a molecular weight of 480.78 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-methylcyclobutane;1-methyl-4-[(2Z,4E,7E)-5-methyl-6-methylidene-8-(4-prop-1-en-2-ylphenyl)nona-2,4,7-trien-4-yl]benzene is sourced from PubChem (CID 145223860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).