disodium;2-hexadecylterephthalate

C24H36Na2O4 — CID 101326237

IUPACdisodium;2-hexadecylterephthalate
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)[O-])ccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23(25)26)17-18-22(20)24(27)28;;/h17-19H,2-16H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeyVPPXPGZSVDMKFH-UHFFFAOYSA-L
MW434.53 g/mol
LogP-1.55
Rot. Bonds17

About disodium;2-hexadecylterephthalate

disodium;2-hexadecylterephthalate (PubChem CID 101326237) has the molecular formula C24H36Na2O4 and a molecular weight of 434.53 g/mol. Its IUPAC name is disodium;2-hexadecylterephthalate.

Molecular Properties

Compound Namedisodium;2-hexadecylterephthalate
PubChem CID101326237
Molecular FormulaC24H36Na2O4
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namedisodium;2-hexadecylterephthalate
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)[O-])ccc1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23(25)26)17-18-22(20)24(27)28;;/h17-19H,2-16H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2
InChIKeyVPPXPGZSVDMKFH-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

2-heptadecylterephthalic acid
CID 19597057
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
sodium 2-pentylbenzoate
CID 23698943
2-decylbenzene-1,4-dicarboxamide
CID 141297186
zinc bis(2-heptylbenzoate)
CID 101299904
magnesium bis(2-hexylbenzoate)
CID 70520345
sodium 4-decylbenzoate
CID 68743346
potassium 2-pentylbenzoate
CID 175429572
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
disodium;3-hexadecylphthalate
CID 70534514

Frequently Asked Questions

What is the IUPAC name of disodium;2-hexadecylterephthalate?
The IUPAC name of disodium;2-hexadecylterephthalate (CID 101326237) is disodium;2-hexadecylterephthalate.
What is the SMILES notation for disodium;2-hexadecylterephthalate?
The canonical SMILES for disodium;2-hexadecylterephthalate is CCCCCCCCCCCCCCCCc1cc(C(=O)[O-])ccc1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-hexadecylterephthalate?
The InChIKey is VPPXPGZSVDMKFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H38O4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23(25)26)17-18-22(20)24(27)28;;/h17-19H,2-16H2,1H3,(H,25,26)(H,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;2-hexadecylterephthalate?
disodium;2-hexadecylterephthalate 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;2-hexadecylterephthalate is sourced from PubChem (CID 101326237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).