sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate

C18H31NaO6 — CID 23557978

IUPACsodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate
SMILESCCCCCCCOC(=O)C(CC)CC(C(=O)[O-])C(CC)C(=O)O.[Na+]
InChIInChI=1S/C18H32O6.Na/c1-4-7-8-9-10-11-24-18(23)13(5-2)12-15(17(21)22)14(6-3)16(19)20;/h13-15H,4-12H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyQUPFLZCJJADUGF-UHFFFAOYSA-M
MW366.43 g/mol
LogP-0.60
Rot. Bonds14

About sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate

sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate (PubChem CID 23557978) has the molecular formula C18H31NaO6 and a molecular weight of 366.43 g/mol. Its IUPAC name is sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate.

Molecular Properties

Compound Namesodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate
PubChem CID23557978
Molecular FormulaC18H31NaO6
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Namesodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate
SMILESCCCCCCCOC(=O)C(CC)CC(C(=O)[O-])C(CC)C(=O)O.[Na+]
InChIInChI=1S/C18H32O6.Na/c1-4-7-8-9-10-11-24-18(23)13(5-2)12-15(17(21)22)14(6-3)16(19)20;/h13-15H,4-12H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyQUPFLZCJJADUGF-UHFFFAOYSA-M
XLogP-0.60
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
dihexyl 2-ethylbutanedioate
CID 138539583
octyl 2,3-diethyl-4-oxohexanoate
CID 142729905
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
decyl 2-hexylpentadecanoate
CID 175318740
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate?
The IUPAC name of sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate (CID 23557978) is sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate.
What is the SMILES notation for sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate?
The canonical SMILES for sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate is CCCCCCCOC(=O)C(CC)CC(C(=O)[O-])C(CC)C(=O)O.[Na+].
What is the InChIKey of sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate?
The InChIKey is QUPFLZCJJADUGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32O6.Na/c1-4-7-8-9-10-11-24-18(23)13(5-2)12-15(17(21)22)14(6-3)16(19)20;/h13-15H,4-12H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate?
sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate has a molecular weight of 366.43 g/mol, XLogP of -0.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate is sourced from PubChem (CID 23557978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).