4-O-hexan-3-yl 1-O-nonadecyl butanedioate

C29H56O4 — CID 91710500

IUPAC4-O-hexan-3-yl 1-O-nonadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCC
InChIInChI=1S/C29H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-28(30)24-25-29(31)33-27(6-3)23-5-2/h27H,4-26H2,1-3H3
InChIKeyVFPDAFGFQBBUEI-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.08
Rot. Bonds25

About 4-O-hexan-3-yl 1-O-nonadecyl butanedioate

4-O-hexan-3-yl 1-O-nonadecyl butanedioate (PubChem CID 91710500) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 4-O-hexan-3-yl 1-O-nonadecyl butanedioate.

Molecular Properties

Compound Name4-O-hexan-3-yl 1-O-nonadecyl butanedioate
PubChem CID91710500
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name4-O-hexan-3-yl 1-O-nonadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCC
InChIInChI=1S/C29H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-28(30)24-25-29(31)33-27(6-3)23-5-2/h27H,4-26H2,1-3H3
InChIKeyVFPDAFGFQBBUEI-UHFFFAOYSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
4-O-(6-ethyloctan-3-yl) 1-O-hexyl butanedioate
CID 91701996
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
CID 91702759
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240

Frequently Asked Questions

What is the IUPAC name of 4-O-hexan-3-yl 1-O-nonadecyl butanedioate?
The IUPAC name of 4-O-hexan-3-yl 1-O-nonadecyl butanedioate (CID 91710500) is 4-O-hexan-3-yl 1-O-nonadecyl butanedioate.
What is the SMILES notation for 4-O-hexan-3-yl 1-O-nonadecyl butanedioate?
The canonical SMILES for 4-O-hexan-3-yl 1-O-nonadecyl butanedioate is CCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(CC)CCC.
What is the InChIKey of 4-O-hexan-3-yl 1-O-nonadecyl butanedioate?
The InChIKey is VFPDAFGFQBBUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-28(30)24-25-29(31)33-27(6-3)23-5-2/h27H,4-26H2,1-3H3.
What are the key properties of 4-O-hexan-3-yl 1-O-nonadecyl butanedioate?
4-O-hexan-3-yl 1-O-nonadecyl butanedioate has a molecular weight of 468.76 g/mol, XLogP of 9.08, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hexan-3-yl 1-O-nonadecyl butanedioate is sourced from PubChem (CID 91710500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).