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

C18H32O4 — CID 91701782

IUPAC1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-6-13-21-17(19)10-11-18(20)22-14-12-16(4)9-7-8-15(2)3/h8,16H,5-7,9-14H2,1-4H3
InChIKeyZNZSUXBQKXECDA-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds12

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

1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate (PubChem CID 91701782) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
PubChem CID91701782
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-6-13-21-17(19)10-11-18(20)22-14-12-16(4)9-7-8-15(2)3/h8,16H,5-7,9-14H2,1-4H3
InChIKeyZNZSUXBQKXECDA-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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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Related Compounds

4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
bis(4-methyloctyl) butanedioate
CID 177339681
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763
butyl 4,8-dimethylnona-2,7-dienoate
CID 123347847

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate?
The IUPAC name of 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate (CID 91701782) is 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate?
The canonical SMILES for 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate is CCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate?
The InChIKey is ZNZSUXBQKXECDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-6-13-21-17(19)10-11-18(20)22-14-12-16(4)9-7-8-15(2)3/h8,16H,5-7,9-14H2,1-4H3.
What are the key properties of 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate?
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate is sourced from PubChem (CID 91701782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).