bis(1-hydroxydodecyl) carbonate

C25H50O5 — CID 141306739

IUPACbis(1-hydroxydodecyl) carbonate
SMILESCCCCCCCCCCCC(O)OC(=O)OC(O)CCCCCCCCCCC
InChIInChI=1S/C25H50O5/c1-3-5-7-9-11-13-15-17-19-21-23(26)29-25(28)30-24(27)22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27H,3-22H2,1-2H3
InChIKeyZOSYZGFBVIZQJU-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.62
Rot. Bonds22

About bis(1-hydroxydodecyl) carbonate

bis(1-hydroxydodecyl) carbonate (PubChem CID 141306739) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is bis(1-hydroxydodecyl) carbonate.

Molecular Properties

Compound Namebis(1-hydroxydodecyl) carbonate
PubChem CID141306739
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Namebis(1-hydroxydodecyl) carbonate
SMILESCCCCCCCCCCCC(O)OC(=O)OC(O)CCCCCCCCCCC
InChIInChI=1S/C25H50O5/c1-3-5-7-9-11-13-15-17-19-21-23(26)29-25(28)30-24(27)22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27H,3-22H2,1-2H3
InChIKeyZOSYZGFBVIZQJU-UHFFFAOYSA-N
XLogP7.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxytetradecyl acetate
CID 6365614
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
bis(1-iodoheptadecyl) carbonate
CID 165175402
1-methoxyhenicosan-1-ol
CID 138403001
1-methoxydodecan-1-ol
CID 19981343
1-methoxytetradecan-1-ol
CID 19981330
1-hydroxydecyl benzoate
CID 54112556
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-hydroxybutyl tetradecanoate
CID 141075613
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxydodecyl) carbonate?
The IUPAC name of bis(1-hydroxydodecyl) carbonate (CID 141306739) is bis(1-hydroxydodecyl) carbonate.
What is the SMILES notation for bis(1-hydroxydodecyl) carbonate?
The canonical SMILES for bis(1-hydroxydodecyl) carbonate is CCCCCCCCCCCC(O)OC(=O)OC(O)CCCCCCCCCCC.
What is the InChIKey of bis(1-hydroxydodecyl) carbonate?
The InChIKey is ZOSYZGFBVIZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5/c1-3-5-7-9-11-13-15-17-19-21-23(26)29-25(28)30-24(27)22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27H,3-22H2,1-2H3.
What are the key properties of bis(1-hydroxydodecyl) carbonate?
bis(1-hydroxydodecyl) carbonate has a molecular weight of 430.67 g/mol, XLogP of 7.62, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxydodecyl) carbonate is sourced from PubChem (CID 141306739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).