1-dodecanoyloxyoctyl dodecanoate

C32H62O4 — CID 140629725

IUPAC1-dodecanoyloxyoctyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H62O4/c1-4-7-10-13-15-17-19-22-24-27-30(33)35-32(29-26-21-12-9-6-3)36-31(34)28-25-23-20-18-16-14-11-8-5-2/h32H,4-29H2,1-3H3
InChIKeyQIVDWGNPCZMDIZ-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.60
Rot. Bonds28

About 1-dodecanoyloxyoctyl dodecanoate

1-dodecanoyloxyoctyl dodecanoate (PubChem CID 140629725) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 1-dodecanoyloxyoctyl dodecanoate.

Molecular Properties

Compound Name1-dodecanoyloxyoctyl dodecanoate
PubChem CID140629725
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name1-dodecanoyloxyoctyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H62O4/c1-4-7-10-13-15-17-19-22-24-27-30(33)35-32(29-26-21-12-9-6-3)36-31(34)28-25-23-20-18-16-14-11-8-5-2/h32H,4-29H2,1-3H3
InChIKeyQIVDWGNPCZMDIZ-UHFFFAOYSA-N
XLogP10.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-acetyloxybutyl hexanoate
CID 57134714
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1-dodecanoyloxyoctyl dodecanoate?
The IUPAC name of 1-dodecanoyloxyoctyl dodecanoate (CID 140629725) is 1-dodecanoyloxyoctyl dodecanoate.
What is the SMILES notation for 1-dodecanoyloxyoctyl dodecanoate?
The canonical SMILES for 1-dodecanoyloxyoctyl dodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-dodecanoyloxyoctyl dodecanoate?
The InChIKey is QIVDWGNPCZMDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-4-7-10-13-15-17-19-22-24-27-30(33)35-32(29-26-21-12-9-6-3)36-31(34)28-25-23-20-18-16-14-11-8-5-2/h32H,4-29H2,1-3H3.
What are the key properties of 1-dodecanoyloxyoctyl dodecanoate?
1-dodecanoyloxyoctyl dodecanoate has a molecular weight of 510.84 g/mol, XLogP of 10.60, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecanoyloxyoctyl dodecanoate is sourced from PubChem (CID 140629725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).