1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate

C27H40O4 — CID 70223374

IUPAC1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)OC=CC(C)c1ccccc1C(C)C
InChIInChI=1S/C27H40O4/c1-20(2)10-9-11-22(5)16-18-30-26(28)14-15-27(29)31-19-17-23(6)25-13-8-7-12-24(25)21(3)4/h7-8,10,12-13,17,19,21-23H,9,11,14-16,18H2,1-6H3
InChIKeyXUYLGNKTLWSHNN-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.07
Rot. Bonds13

About 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate

1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate (PubChem CID 70223374) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
PubChem CID70223374
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)OC=CC(C)c1ccccc1C(C)C
InChIInChI=1S/C27H40O4/c1-20(2)10-9-11-22(5)16-18-30-26(28)14-15-27(29)31-19-17-23(6)25-13-8-7-12-24(25)21(3)4/h7-8,10,12-13,17,19,21-23H,9,11,14-16,18H2,1-6H3
InChIKeyXUYLGNKTLWSHNN-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate with MolForge

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Related Compounds

3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
[(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
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate?
The IUPAC name of 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate (CID 70223374) is 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate is CC(C)=CCCC(C)CCOC(=O)CCC(=O)OC=CC(C)c1ccccc1C(C)C.
What is the InChIKey of 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate?
The InChIKey is XUYLGNKTLWSHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-20(2)10-9-11-22(5)16-18-30-26(28)14-15-27(29)31-19-17-23(6)25-13-8-7-12-24(25)21(3)4/h7-8,10,12-13,17,19,21-23H,9,11,14-16,18H2,1-6H3.
What are the key properties of 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate?
1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate has a molecular weight of 428.61 g/mol, XLogP of 7.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate is sourced from PubChem (CID 70223374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).