diheptyl octadecanedioate

C32H62O4 — CID 87117426

IUPACdiheptyl octadecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C32H62O4/c1-3-5-7-21-25-29-35-31(33)27-23-19-17-15-13-11-9-10-12-14-16-18-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-30H2,1-2H3
InChIKeyMGYWSQKNANFUGT-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.26
Rot. Bonds29

About diheptyl octadecanedioate

diheptyl octadecanedioate (PubChem CID 87117426) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is diheptyl octadecanedioate.

Molecular Properties

Compound Namediheptyl octadecanedioate
PubChem CID87117426
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namediheptyl octadecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C32H62O4/c1-3-5-7-21-25-29-35-31(33)27-23-19-17-15-13-11-9-10-12-14-16-18-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-30H2,1-2H3
InChIKeyMGYWSQKNANFUGT-UHFFFAOYSA-N
XLogP10.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.26
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of diheptyl octadecanedioate?
The IUPAC name of diheptyl octadecanedioate (CID 87117426) is diheptyl octadecanedioate.
What is the SMILES notation for diheptyl octadecanedioate?
The canonical SMILES for diheptyl octadecanedioate is CCCCCCCOC(=O)CCCCCCCCCCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of diheptyl octadecanedioate?
The InChIKey is MGYWSQKNANFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-3-5-7-21-25-29-35-31(33)27-23-19-17-15-13-11-9-10-12-14-16-18-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of diheptyl octadecanedioate?
diheptyl octadecanedioate has a molecular weight of 510.84 g/mol, XLogP of 10.26, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl octadecanedioate is sourced from PubChem (CID 87117426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).