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

C26H48O4 — CID 91697651

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-21-29-25(27)18-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,24H,5-15,17-22H2,1-4H3
InChIKeyNZQUVKSTHQUHBY-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.55
Rot. Bonds20

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

4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate (PubChem CID 91697651) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate
PubChem CID91697651
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-21-29-25(27)18-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,24H,5-15,17-22H2,1-4H3
InChIKeyNZQUVKSTHQUHBY-UHFFFAOYSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.55
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-dodecyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate (CID 91697651) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate?
The InChIKey is NZQUVKSTHQUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-21-29-25(27)18-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,24H,5-15,17-22H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-dodecyl butanedioate has a molecular weight of 424.67 g/mol, XLogP of 7.55, 20 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-dodecyl butanedioate is sourced from PubChem (CID 91697651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).