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

C29H54O4 — CID 91694873

IUPAC4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)21-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,27H,5-18,20-25H2,1-4H3
InChIKeyVNNAPXSMRPBWQF-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.72
Rot. Bonds23

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

4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate (PubChem CID 91694873) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate.

Molecular Properties

Compound Name4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate
PubChem CID91694873
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)21-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,27H,5-18,20-25H2,1-4H3
InChIKeyVNNAPXSMRPBWQF-UHFFFAOYSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.72
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-pentadecyl butanedioate?
The IUPAC name of 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate (CID 91694873) is 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate.
What is the SMILES notation for 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate?
The canonical SMILES for 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate is CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate?
The InChIKey is VNNAPXSMRPBWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-32-28(30)21-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,27H,5-18,20-25H2,1-4H3.
What are the key properties of 4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate?
4-O-(3,7-dimethyloct-6-enyl) 1-O-pentadecyl butanedioate has a molecular weight of 466.75 g/mol, XLogP of 8.72, 23 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-pentadecyl butanedioate is sourced from PubChem (CID 91694873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).