1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene

C30H40 — CID 143472001

IUPAC1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene
SMILESC=C(/C=C(CC)\C(C)=C/C)[C@](C)(Cc1ccccc1)c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40/c1-10-23(4)26(11-2)19-24(5)30(9,21-25-15-13-12-14-16-25)28-18-22(3)17-27(20-28)29(6,7)8/h10,12-20H,5,11,21H2,1-4,6-9H3/b23-10-,26-19-/t30-/m0/s1
InChIKeyFPEHEQSTMUSFDS-SQVOAHCGSA-N
MW400.65 g/mol
LogP8.65
Rot. Bonds7

About 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene

1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene (PubChem CID 143472001) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene
PubChem CID143472001
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene
SMILESC=C(/C=C(CC)\C(C)=C/C)[C@](C)(Cc1ccccc1)c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40/c1-10-23(4)26(11-2)19-24(5)30(9,21-25-15-13-12-14-16-25)28-18-22(3)17-27(20-28)29(6,7)8/h10,12-20H,5,11,21H2,1-4,6-9H3/b23-10-,26-19-/t30-/m0/s1
InChIKeyFPEHEQSTMUSFDS-SQVOAHCGSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[(E)-2,3-dimethyl-1-phenylpent-3-en-2-yl]-1-methylbenzene
CID 143624502
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
CID 141409115
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol
CID 140560944
1-tert-butyl-4-ethylbenzene;prop-1-ene;toluene
CID 171509592

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene (CID 143472001) is 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene is C=C(/C=C(CC)\C(C)=C/C)[C@](C)(Cc1ccccc1)c1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene?
The InChIKey is FPEHEQSTMUSFDS-SQVOAHCGSA-N. The full InChI is InChI=1S/C30H40/c1-10-23(4)26(11-2)19-24(5)30(9,21-25-15-13-12-14-16-25)28-18-22(3)17-27(20-28)29(6,7)8/h10,12-20H,5,11,21H2,1-4,6-9H3/b23-10-,26-19-/t30-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene?
1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene has a molecular weight of 400.65 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S,4Z,6Z)-5-ethyl-2,6-dimethyl-3-methylidene-1-phenylocta-4,6-dien-2-yl]-5-methylbenzene is sourced from PubChem (CID 143472001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).