1-O-butyl 7-O-dodecyl heptanedioate

C23H44O4 — CID 91732656

IUPAC1-O-butyl 7-O-dodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-8-9-10-11-12-13-17-21-27-23(25)19-16-14-15-18-22(24)26-20-6-4-2/h3-21H2,1-2H3
InChIKeyCHUGTLJIGFZMLB-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.74
Rot. Bonds20

About 1-O-butyl 7-O-dodecyl heptanedioate

1-O-butyl 7-O-dodecyl heptanedioate (PubChem CID 91732656) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-O-butyl 7-O-dodecyl heptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-dodecyl heptanedioate
PubChem CID91732656
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-O-butyl 7-O-dodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C23H44O4/c1-3-5-7-8-9-10-11-12-13-17-21-27-23(25)19-16-14-15-18-22(24)26-20-6-4-2/h3-21H2,1-2H3
InChIKeyCHUGTLJIGFZMLB-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.74
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

butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-dodecyl heptanedioate?
The IUPAC name of 1-O-butyl 7-O-dodecyl heptanedioate (CID 91732656) is 1-O-butyl 7-O-dodecyl heptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-dodecyl heptanedioate?
The canonical SMILES for 1-O-butyl 7-O-dodecyl heptanedioate is CCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 7-O-dodecyl heptanedioate?
The InChIKey is CHUGTLJIGFZMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-7-8-9-10-11-12-13-17-21-27-23(25)19-16-14-15-18-22(24)26-20-6-4-2/h3-21H2,1-2H3.
What are the key properties of 1-O-butyl 7-O-dodecyl heptanedioate?
1-O-butyl 7-O-dodecyl heptanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.74, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-dodecyl heptanedioate is sourced from PubChem (CID 91732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).