disodium;3-octylphthalate

C16H20Na2O4 — CID 101286982

IUPACdisodium;3-octylphthalate
SMILESCCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H22O4.2Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(15(17)18)14(12)16(19)20;;/h8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeySEFKRDSCYCHVPR-UHFFFAOYSA-L
MW322.31 g/mol
LogP-4.68
Rot. Bonds9

About disodium;3-octylphthalate

disodium;3-octylphthalate (PubChem CID 101286982) has the molecular formula C16H20Na2O4 and a molecular weight of 322.31 g/mol. Its IUPAC name is disodium;3-octylphthalate.

Molecular Properties

Compound Namedisodium;3-octylphthalate
PubChem CID101286982
Molecular FormulaC16H20Na2O4
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Namedisodium;3-octylphthalate
SMILESCCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H22O4.2Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(15(17)18)14(12)16(19)20;;/h8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKeySEFKRDSCYCHVPR-UHFFFAOYSA-L
XLogP-4.68
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-4.68
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-hexadecylphthalate
CID 70534514
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
3-tetradecylphthalic acid
CID 22912670
sodium 3-butyl-2-methylbenzoate
CID 67715535
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of disodium;3-octylphthalate?
The IUPAC name of disodium;3-octylphthalate (CID 101286982) is disodium;3-octylphthalate.
What is the SMILES notation for disodium;3-octylphthalate?
The canonical SMILES for disodium;3-octylphthalate is CCCCCCCCc1cccc(C(=O)[O-])c1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-octylphthalate?
The InChIKey is SEFKRDSCYCHVPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H22O4.2Na/c1-2-3-4-5-6-7-9-12-10-8-11-13(15(17)18)14(12)16(19)20;;/h8,10-11H,2-7,9H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;3-octylphthalate?
disodium;3-octylphthalate has a molecular weight of 322.31 g/mol, XLogP of -4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-octylphthalate is sourced from PubChem (CID 101286982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).