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

C28H52O4 — CID 91697652

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-31-27(29)20-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3
InChIKeyCNYRVRASJYQKSR-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.33
Rot. Bonds22

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

4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate (PubChem CID 91697652) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate
PubChem CID91697652
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-31-27(29)20-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3
InChIKeyCNYRVRASJYQKSR-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.33
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-tetradecyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate (CID 91697652) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate?
The InChIKey is CNYRVRASJYQKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-31-27(29)20-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-tetradecyl butanedioate has a molecular weight of 452.72 g/mol, XLogP of 8.33, 22 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-tetradecyl butanedioate is sourced from PubChem (CID 91697652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).