disodium;4-dodecylphthalate

C20H28Na2O4 — CID 158613546

IUPACdisodium;4-dodecylphthalate
SMILESCCCCCCCCCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H30O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19(21)22)18(15-16)20(23)24;;/h13-15H,2-12H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyHXCYSYDEONZSON-UHFFFAOYSA-L
MW378.42 g/mol
LogP-3.12
Rot. Bonds13

About disodium;4-dodecylphthalate

disodium;4-dodecylphthalate (PubChem CID 158613546) has the molecular formula C20H28Na2O4 and a molecular weight of 378.42 g/mol. Its IUPAC name is disodium;4-dodecylphthalate.

Molecular Properties

Compound Namedisodium;4-dodecylphthalate
PubChem CID158613546
Molecular FormulaC20H28Na2O4
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Namedisodium;4-dodecylphthalate
SMILESCCCCCCCCCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H30O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19(21)22)18(15-16)20(23)24;;/h13-15H,2-12H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyHXCYSYDEONZSON-UHFFFAOYSA-L
XLogP-3.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-3.12
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

disodium;4-octylphthalate
CID 101286981
sodium 4-decylbenzoate
CID 68743346
sodium 2-carboxy-5-octylphenolate
CID 101311118
disodium;2-hexadecylterephthalate
CID 101326237
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095

Frequently Asked Questions

What is the IUPAC name of disodium;4-dodecylphthalate?
The IUPAC name of disodium;4-dodecylphthalate (CID 158613546) is disodium;4-dodecylphthalate.
What is the SMILES notation for disodium;4-dodecylphthalate?
The canonical SMILES for disodium;4-dodecylphthalate is CCCCCCCCCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-dodecylphthalate?
The InChIKey is HXCYSYDEONZSON-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19(21)22)18(15-16)20(23)24;;/h13-15H,2-12H2,1H3,(H,21,22)(H,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;4-dodecylphthalate?
disodium;4-dodecylphthalate has a molecular weight of 378.42 g/mol, XLogP of -3.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-dodecylphthalate is sourced from PubChem (CID 158613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).