sodium;decylbenzene;propanedioic acid

C19H29NaO4 — CID 174968000

IUPACsodium;decylbenzene;propanedioic acid
SMILESCCCCCCCCCCc1[c-]cccc1.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C16H25.C3H4O4.Na/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;4-2(5)1-3(6)7;/h9,11-12,14H,2-8,10,13H2,1H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyKFUFKZYNXLNXBR-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.72
Rot. Bonds11

About sodium;decylbenzene;propanedioic acid

sodium;decylbenzene;propanedioic acid (PubChem CID 174968000) has the molecular formula C19H29NaO4 and a molecular weight of 344.43 g/mol. Its IUPAC name is sodium;decylbenzene;propanedioic acid.

Molecular Properties

Compound Namesodium;decylbenzene;propanedioic acid
PubChem CID174968000
Molecular FormulaC19H29NaO4
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Namesodium;decylbenzene;propanedioic acid
SMILESCCCCCCCCCCc1[c-]cccc1.O=C(O)CC(=O)O.[Na+]
InChIInChI=1S/C16H25.C3H4O4.Na/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;4-2(5)1-3(6)7;/h9,11-12,14H,2-8,10,13H2,1H3;1H2,(H,4,5)(H,6,7);/q-1;;+1
InChIKeyKFUFKZYNXLNXBR-UHFFFAOYSA-N
XLogP1.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene
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sodium ethyl N-(2-phenylethyl)carbamate
CID 20566463
carbonic acid;1,2-dihexylbenzene
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CID 174715227
2-fluoroacetic acid;nonylbenzene
CID 162096715
1-phenyl-3-sulfanylidenetetradecan-1-one
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CID 90001206

Frequently Asked Questions

What is the IUPAC name of sodium;decylbenzene;propanedioic acid?
The IUPAC name of sodium;decylbenzene;propanedioic acid (CID 174968000) is sodium;decylbenzene;propanedioic acid.
What is the SMILES notation for sodium;decylbenzene;propanedioic acid?
The canonical SMILES for sodium;decylbenzene;propanedioic acid is CCCCCCCCCCc1[c-]cccc1.O=C(O)CC(=O)O.[Na+].
What is the InChIKey of sodium;decylbenzene;propanedioic acid?
The InChIKey is KFUFKZYNXLNXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25.C3H4O4.Na/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;4-2(5)1-3(6)7;/h9,11-12,14H,2-8,10,13H2,1H3;1H2,(H,4,5)(H,6,7);/q-1;;+1.
What are the key properties of sodium;decylbenzene;propanedioic acid?
sodium;decylbenzene;propanedioic acid has a molecular weight of 344.43 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;decylbenzene;propanedioic acid is sourced from PubChem (CID 174968000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).