1-O-decyl 7-O-dodecyl heptanedioate

C29H56O4 — CID 91718463

IUPAC1-O-decyl 7-O-dodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-16-18-23-27-33-29(31)25-21-19-20-24-28(30)32-26-22-17-15-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyJBCQRAQVCQRQPX-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.08
Rot. Bonds26

About 1-O-decyl 7-O-dodecyl heptanedioate

1-O-decyl 7-O-dodecyl heptanedioate (PubChem CID 91718463) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 1-O-decyl 7-O-dodecyl heptanedioate.

Molecular Properties

Compound Name1-O-decyl 7-O-dodecyl heptanedioate
PubChem CID91718463
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name1-O-decyl 7-O-dodecyl heptanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-16-18-23-27-33-29(31)25-21-19-20-24-28(30)32-26-22-17-15-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyJBCQRAQVCQRQPX-UHFFFAOYSA-N
XLogP9.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
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

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 1-O-decyl 7-O-dodecyl heptanedioate?
The IUPAC name of 1-O-decyl 7-O-dodecyl heptanedioate (CID 91718463) is 1-O-decyl 7-O-dodecyl heptanedioate.
What is the SMILES notation for 1-O-decyl 7-O-dodecyl heptanedioate?
The canonical SMILES for 1-O-decyl 7-O-dodecyl heptanedioate is CCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 7-O-dodecyl heptanedioate?
The InChIKey is JBCQRAQVCQRQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-11-13-14-16-18-23-27-33-29(31)25-21-19-20-24-28(30)32-26-22-17-15-12-10-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of 1-O-decyl 7-O-dodecyl heptanedioate?
1-O-decyl 7-O-dodecyl heptanedioate has a molecular weight of 468.76 g/mol, XLogP of 9.08, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 7-O-dodecyl heptanedioate is sourced from PubChem (CID 91718463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).