disodium;propyl octadec-9-enoate;sulfate

C21H40Na2O6S — CID 173063888

IUPACdisodium;propyl octadec-9-enoate;sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H40O2.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;;;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyQNTATQBFRWBHMN-UHFFFAOYSA-L
MW466.59 g/mol
LogP-0.35
Rot. Bonds17

About disodium;propyl octadec-9-enoate;sulfate

disodium;propyl octadec-9-enoate;sulfate (PubChem CID 173063888) has the molecular formula C21H40Na2O6S and a molecular weight of 466.59 g/mol. Its IUPAC name is disodium;propyl octadec-9-enoate;sulfate.

Molecular Properties

Compound Namedisodium;propyl octadec-9-enoate;sulfate
PubChem CID173063888
Molecular FormulaC21H40Na2O6S
Molecular Weight466.59 g/mol
Exact Mass466.23
IUPAC Namedisodium;propyl octadec-9-enoate;sulfate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H40O2.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;;;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyQNTATQBFRWBHMN-UHFFFAOYSA-L
XLogP-0.35
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
propan-1-ol;propyl octadec-9-enoate
CID 173390111
propyl icosa-8,11,14-trienoate
CID 54202296
tetracosyl (Z)-icos-11-enoate
CID 72710761
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of disodium;propyl octadec-9-enoate;sulfate?
The IUPAC name of disodium;propyl octadec-9-enoate;sulfate (CID 173063888) is disodium;propyl octadec-9-enoate;sulfate.
What is the SMILES notation for disodium;propyl octadec-9-enoate;sulfate?
The canonical SMILES for disodium;propyl octadec-9-enoate;sulfate is CCCCCCCCC=CCCCCCCCC(=O)OCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;propyl octadec-9-enoate;sulfate?
The InChIKey is QNTATQBFRWBHMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H40O2.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;;;1-5(2,3)4/h11-12H,3-10,13-20H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;propyl octadec-9-enoate;sulfate?
disodium;propyl octadec-9-enoate;sulfate has a molecular weight of 466.59 g/mol, XLogP of -0.35, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;propyl octadec-9-enoate;sulfate is sourced from PubChem (CID 173063888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).