1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene

C35H54 — CID 139586981

IUPAC1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C35H54/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24-27,34H,9-13,15,17,19,21,23H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1
InChIKeyQPKZNYSFYNDTAB-NLSUEFBUSA-N
MW474.82 g/mol
LogP11.75
Rot. Bonds16

About 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene

1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene (PubChem CID 139586981) has the molecular formula C35H54 and a molecular weight of 474.82 g/mol. Its IUPAC name is 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
PubChem CID139586981
Molecular FormulaC35H54
Molecular Weight474.82 g/mol
Exact Mass474.42
IUPAC Name1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C35H54/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24-27,34H,9-13,15,17,19,21,23H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1
InChIKeyQPKZNYSFYNDTAB-NLSUEFBUSA-N
XLogP11.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-[(E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene
CID 101359840
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
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(6R)-2-methyl-6-(4-methylphenyl)hept-2-enoic acid
CID 163018882
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
1-[4-[(4E)-5,9-dimethyldeca-4,8-dien-2-yl]phenyl]ethanone
CID 155128526
[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] (2R)-2-methylbutanoate
CID 162964299
methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
CID 163026568
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 176697380
(2E)-3,7-dimethylocta-2,6-dien-1-ol;5-methyl-2-propan-2-ylphenol
CID 67580271

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene?
The IUPAC name of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene (CID 139586981) is 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene.
What is the SMILES notation for 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene?
The canonical SMILES for 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene?
The InChIKey is QPKZNYSFYNDTAB-NLSUEFBUSA-N. The full InChI is InChI=1S/C35H54/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24-27,34H,9-13,15,17,19,21,23H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1.
What are the key properties of 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene?
1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene has a molecular weight of 474.82 g/mol, XLogP of 11.75, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene is sourced from PubChem (CID 139586981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).