sodium 3-undecoxy-4-(undecoxymethyl)benzoate

C30H51NaO4 — CID 23718360

IUPACsodium 3-undecoxy-4-(undecoxymethyl)benzoate
SMILESCCCCCCCCCCCOCc1ccc(C(=O)[O-])cc1OCCCCCCCCCCC.[Na+]
InChIInChI=1S/C30H52O4.Na/c1-3-5-7-9-11-13-15-17-19-23-33-26-28-22-21-27(30(31)32)25-29(28)34-24-20-18-16-14-12-10-8-6-4-2;/h21-22,25H,3-20,23-24,26H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyPXASHCSSVGDGOC-UHFFFAOYSA-M
MW498.72 g/mol
LogP5.01
Rot. Bonds24

About sodium 3-undecoxy-4-(undecoxymethyl)benzoate

sodium 3-undecoxy-4-(undecoxymethyl)benzoate (PubChem CID 23718360) has the molecular formula C30H51NaO4 and a molecular weight of 498.72 g/mol. Its IUPAC name is sodium 3-undecoxy-4-(undecoxymethyl)benzoate.

Molecular Properties

Compound Namesodium 3-undecoxy-4-(undecoxymethyl)benzoate
PubChem CID23718360
Molecular FormulaC30H51NaO4
Molecular Weight498.72 g/mol
Exact Mass498.37
IUPAC Namesodium 3-undecoxy-4-(undecoxymethyl)benzoate
SMILESCCCCCCCCCCCOCc1ccc(C(=O)[O-])cc1OCCCCCCCCCCC.[Na+]
InChIInChI=1S/C30H52O4.Na/c1-3-5-7-9-11-13-15-17-19-23-33-26-28-22-21-27(30(31)32)25-29(28)34-24-20-18-16-14-12-10-8-6-4-2;/h21-22,25H,3-20,23-24,26H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyPXASHCSSVGDGOC-UHFFFAOYSA-M
XLogP5.01
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 55.01
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

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CID 101159278
3-amino-4-(heptoxymethyl)benzamide
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CID 142660411
3-tetradecoxybenzoate
CID 168826216
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
disodium;2-hexadecylterephthalate
CID 101326237
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of sodium 3-undecoxy-4-(undecoxymethyl)benzoate?
The IUPAC name of sodium 3-undecoxy-4-(undecoxymethyl)benzoate (CID 23718360) is sodium 3-undecoxy-4-(undecoxymethyl)benzoate.
What is the SMILES notation for sodium 3-undecoxy-4-(undecoxymethyl)benzoate?
The canonical SMILES for sodium 3-undecoxy-4-(undecoxymethyl)benzoate is CCCCCCCCCCCOCc1ccc(C(=O)[O-])cc1OCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3-undecoxy-4-(undecoxymethyl)benzoate?
The InChIKey is PXASHCSSVGDGOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H52O4.Na/c1-3-5-7-9-11-13-15-17-19-23-33-26-28-22-21-27(30(31)32)25-29(28)34-24-20-18-16-14-12-10-8-6-4-2;/h21-22,25H,3-20,23-24,26H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 3-undecoxy-4-(undecoxymethyl)benzoate?
sodium 3-undecoxy-4-(undecoxymethyl)benzoate has a molecular weight of 498.72 g/mol, XLogP of 5.01, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-undecoxy-4-(undecoxymethyl)benzoate is sourced from PubChem (CID 23718360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).