disodium;3-hexadecylphthalate

C24H36Na2O4 — CID 70534514

IUPACdisodium;3-hexadecylphthalate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23(25)26)22(20)24(27)28;;/h16,18-19H,2-15,17H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeyIBEMWNSDFAXBFZ-UHFFFAOYSA-L
MW434.53 g/mol
LogP-1.55
Rot. Bonds17

About disodium;3-hexadecylphthalate

disodium;3-hexadecylphthalate (PubChem CID 70534514) has the molecular formula C24H36Na2O4 and a molecular weight of 434.53 g/mol. Its IUPAC name is disodium;3-hexadecylphthalate.

Molecular Properties

Compound Namedisodium;3-hexadecylphthalate
PubChem CID70534514
Molecular FormulaC24H36Na2O4
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namedisodium;3-hexadecylphthalate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23(25)26)22(20)24(27)28;;/h16,18-19H,2-15,17H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeyIBEMWNSDFAXBFZ-UHFFFAOYSA-L
XLogP-1.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 5-1.55
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;3-octylphthalate
CID 101286982
3-butylphthalate
CID 22401953
bis(3-butylphthalate);cobalt
CID 158616915
sodium 2-pentylbenzoate
CID 23698943
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
potassium 2-pentylbenzoate
CID 175429572
3-(5-methylhexyl)phthalate
CID 57355873
2-(diethylazaniumyl)-3-hexadecylbenzoate
CID 139977319
sodium 3-butyl-2-methylbenzoate
CID 67715535
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670

Frequently Asked Questions

What is the IUPAC name of disodium;3-hexadecylphthalate?
The IUPAC name of disodium;3-hexadecylphthalate (CID 70534514) is disodium;3-hexadecylphthalate.
What is the SMILES notation for disodium;3-hexadecylphthalate?
The canonical SMILES for disodium;3-hexadecylphthalate is CCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-hexadecylphthalate?
The InChIKey is IBEMWNSDFAXBFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(23(25)26)22(20)24(27)28;;/h16,18-19H,2-15,17H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;3-hexadecylphthalate?
disodium;3-hexadecylphthalate has a molecular weight of 434.53 g/mol, XLogP of -1.55, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-hexadecylphthalate is sourced from PubChem (CID 70534514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).