1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene

C28H38O — CID 59296842

IUPAC1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(/C(C)=C(C)/C(C)=C(\C)c2ccccc2)cc1
InChIInChI=1S/C28H38O/c1-7-9-13-25(8-2)20-29-28-18-16-27(17-19-28)24(6)22(4)21(3)23(5)26-14-11-10-12-15-26/h10-12,14-19,25H,7-9,13,20H2,1-6H3/b23-21+,24-22+
InChIKeyBTAYHKFYDWHFMV-MBALSZOMSA-N
MW390.61 g/mol
LogP8.57
Rot. Bonds10

About 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene

1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene (PubChem CID 59296842) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene.

Molecular Properties

Compound Name1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
PubChem CID59296842
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(/C(C)=C(C)/C(C)=C(\C)c2ccccc2)cc1
InChIInChI=1S/C28H38O/c1-7-9-13-25(8-2)20-29-28-18-16-27(17-19-28)24(6)22(4)21(3)23(5)26-14-11-10-12-15-26/h10-12,14-19,25H,7-9,13,20H2,1-6H3/b23-21+,24-22+
InChIKeyBTAYHKFYDWHFMV-MBALSZOMSA-N
XLogP8.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
2-[4-(2-ethylhexoxy)phenyl]-3-phenylpropan-1-amine
CID 70383117
4-ethyl-1-phenoxyoctan-2-amine
CID 63416527

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene?
The IUPAC name of 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene (CID 59296842) is 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene.
What is the SMILES notation for 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene?
The canonical SMILES for 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene is CCCCC(CC)COc1ccc(/C(C)=C(C)/C(C)=C(\C)c2ccccc2)cc1.
What is the InChIKey of 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene?
The InChIKey is BTAYHKFYDWHFMV-MBALSZOMSA-N. The full InChI is InChI=1S/C28H38O/c1-7-9-13-25(8-2)20-29-28-18-16-27(17-19-28)24(6)22(4)21(3)23(5)26-14-11-10-12-15-26/h10-12,14-19,25H,7-9,13,20H2,1-6H3/b23-21+,24-22+.
What are the key properties of 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene?
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene has a molecular weight of 390.61 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene is sourced from PubChem (CID 59296842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).