3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate

C29H38O2 — CID 130181143

IUPAC3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate
SMILESC=C(CC(CC(=O)OCCC(C)CCC=C(C)C)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C29H38O2/c1-22(2)10-9-11-23(3)18-19-31-29(30)21-28(27-12-7-6-8-13-27)20-25(5)26-16-14-24(4)15-17-26/h6-8,10,12-17,23,28H,5,9,11,18-21H2,1-4H3
InChIKeyQXBAMEWZJHDTHM-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.89
Rot. Bonds12

About 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate

3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate (PubChem CID 130181143) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate
PubChem CID130181143
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate
SMILESC=C(CC(CC(=O)OCCC(C)CCC=C(C)C)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C29H38O2/c1-22(2)10-9-11-23(3)18-19-31-29(30)21-28(27-12-7-6-8-13-27)20-25(5)26-16-14-24(4)15-17-26/h6-8,10,12-17,23,28H,5,9,11,18-21H2,1-4H3
InChIKeyQXBAMEWZJHDTHM-UHFFFAOYSA-N
XLogP7.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
2,6,10-trimethyl-1-(4-methylphenyl)undec-9-en-1-one
CID 139438486
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
CID 70223374
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
phenyl 3,7-dimethyloct-6-enoate
CID 142994428

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate (CID 130181143) is 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate is C=C(CC(CC(=O)OCCC(C)CCC=C(C)C)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate?
The InChIKey is QXBAMEWZJHDTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O2/c1-22(2)10-9-11-23(3)18-19-31-29(30)21-28(27-12-7-6-8-13-27)20-25(5)26-16-14-24(4)15-17-26/h6-8,10,12-17,23,28H,5,9,11,18-21H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate?
3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate has a molecular weight of 418.62 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 5-(4-methylphenyl)-3-phenylhex-5-enoate is sourced from PubChem (CID 130181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).