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

C27H50O4 — CID 91697738

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-22-30-26(28)19-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,25H,5-16,18-23H2,1-4H3
InChIKeyHCHIMNRQNKQVQM-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.94
Rot. Bonds21

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

4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate (PubChem CID 91697738) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate
PubChem CID91697738
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-22-30-26(28)19-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,25H,5-16,18-23H2,1-4H3
InChIKeyHCHIMNRQNKQVQM-UHFFFAOYSA-N
XLogP7.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.94
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Ethylhexyl Oleate
CID 6438028
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
9-Octadecenoic acid, 2-ethylhexyl ester, (9E)-
CID 6504747
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
Butanedioic acid, 2-(dodecen-1-yl)-, mono(2-methylpropyl) ester
CID 6436451
Dimethyl 4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 44320884
11,13-Dimethyl-12-tetradecen-1-yl acetate
CID 549821
(Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
CID 56935998

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate (CID 91697738) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate?
The InChIKey is HCHIMNRQNKQVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-22-30-26(28)19-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,25H,5-16,18-23H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-tridecyl butanedioate has a molecular weight of 438.69 g/mol, XLogP of 7.94, 21 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-tridecyl butanedioate is sourced from PubChem (CID 91697738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).