didodecyl heptanedioate

C31H60O4 — CID 91742004

IUPACdidodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-24-28-34-30(32)26-22-21-23-27-31(33)35-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeySVMHFAZRDCUKCM-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.87
Rot. Bonds28

About didodecyl heptanedioate

didodecyl heptanedioate (PubChem CID 91742004) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is didodecyl heptanedioate.

Molecular Properties

Compound Namedidodecyl heptanedioate
PubChem CID91742004
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namedidodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-24-28-34-30(32)26-22-21-23-27-31(33)35-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeySVMHFAZRDCUKCM-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.87
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of didodecyl heptanedioate?
The IUPAC name of didodecyl heptanedioate (CID 91742004) is didodecyl heptanedioate.
What is the SMILES notation for didodecyl heptanedioate?
The canonical SMILES for didodecyl heptanedioate is CCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl heptanedioate?
The InChIKey is SVMHFAZRDCUKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-24-28-34-30(32)26-22-21-23-27-31(33)35-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of didodecyl heptanedioate?
didodecyl heptanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.87, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl heptanedioate is sourced from PubChem (CID 91742004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).