4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate

C30H56O4 — CID 91695173

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C30H56O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-29(31)22-23-30(32)34-26-24-28(4)21-19-20-27(2)3/h20,28H,5-19,21-26H2,1-4H3
InChIKeyIIFRFNXLJOVISE-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.11
Rot. Bonds24

About 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate

4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate (PubChem CID 91695173) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
PubChem CID91695173
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C30H56O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-29(31)22-23-30(32)34-26-24-28(4)21-19-20-27(2)3/h20,28H,5-19,21-26H2,1-4H3
InChIKeyIIFRFNXLJOVISE-UHFFFAOYSA-N
XLogP9.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate (CID 91695173) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate?
The InChIKey is IIFRFNXLJOVISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-33-29(31)22-23-30(32)34-26-24-28(4)21-19-20-27(2)3/h20,28H,5-19,21-26H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate has a molecular weight of 480.77 g/mol, XLogP of 9.11, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate is sourced from PubChem (CID 91695173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).