1-O-dodecyl 4-O-octadecyl butanedioate

C34H66O4 — CID 151076861

IUPAC1-O-dodecyl 4-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-38-34(36)30-29-33(35)37-31-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyMJHHRYRPSBMBFZ-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.04
Rot. Bonds31

About 1-O-dodecyl 4-O-octadecyl butanedioate

1-O-dodecyl 4-O-octadecyl butanedioate (PubChem CID 151076861) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-octadecyl butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-octadecyl butanedioate
PubChem CID151076861
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name1-O-dodecyl 4-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-38-34(36)30-29-33(35)37-31-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyMJHHRYRPSBMBFZ-UHFFFAOYSA-N
XLogP11.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.04
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

dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
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

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-octadecyl butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-octadecyl butanedioate (CID 151076861) is 1-O-dodecyl 4-O-octadecyl butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-octadecyl butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-octadecyl butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-octadecyl butanedioate?
The InChIKey is MJHHRYRPSBMBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-38-34(36)30-29-33(35)37-31-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of 1-O-dodecyl 4-O-octadecyl butanedioate?
1-O-dodecyl 4-O-octadecyl butanedioate has a molecular weight of 538.90 g/mol, XLogP of 11.04, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-octadecyl butanedioate is sourced from PubChem (CID 151076861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).