butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate

C30H44O2 — CID 54343743

IUPACbutyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
SMILESCCCCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H44O2/c1-10-11-17-32-30(31)18-25(9)14-12-13-24(8)15-16-27-28(22(4)5)19-26(21(2)3)20-29(27)23(6)7/h12-16,18-23H,10-11,17H2,1-9H3
InChIKeyUAURAOBLXNZSKT-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.86
Rot. Bonds11

About butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate

butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate (PubChem CID 54343743) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namebutyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
PubChem CID54343743
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Namebutyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
SMILESCCCCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C30H44O2/c1-10-11-17-32-30(31)18-25(9)14-12-13-24(8)15-16-27-28(22(4)5)19-26(21(2)3)20-29(27)23(6)7/h12-16,18-23H,10-11,17H2,1-9H3
InChIKeyUAURAOBLXNZSKT-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate?
The IUPAC name of butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate (CID 54343743) is butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate.
What is the SMILES notation for butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate?
The canonical SMILES for butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate is CCCCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate?
The InChIKey is UAURAOBLXNZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2/c1-10-11-17-32-30(31)18-25(9)14-12-13-24(8)15-16-27-28(22(4)5)19-26(21(2)3)20-29(27)23(6)7/h12-16,18-23H,10-11,17H2,1-9H3.
What are the key properties of butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate?
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate has a molecular weight of 436.68 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 54343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).