sodium 3-dodecoxycarbonylbut-3-enoate

C17H29NaO4 — CID 139724547

IUPACsodium 3-dodecoxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C17H30O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2-14H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHUJLFEKSMJQVAK-UHFFFAOYSA-M
MW320.41 g/mol
LogP0.15
Rot. Bonds14

About sodium 3-dodecoxycarbonylbut-3-enoate

sodium 3-dodecoxycarbonylbut-3-enoate (PubChem CID 139724547) has the molecular formula C17H29NaO4 and a molecular weight of 320.41 g/mol. Its IUPAC name is sodium 3-dodecoxycarbonylbut-3-enoate.

Molecular Properties

Compound Namesodium 3-dodecoxycarbonylbut-3-enoate
PubChem CID139724547
Molecular FormulaC17H29NaO4
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Namesodium 3-dodecoxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C17H30O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2-14H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHUJLFEKSMJQVAK-UHFFFAOYSA-M
XLogP0.15
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
dioctacosyl 2-methylidenebutanedioate
CID 175314352
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324

Frequently Asked Questions

What is the IUPAC name of sodium 3-dodecoxycarbonylbut-3-enoate?
The IUPAC name of sodium 3-dodecoxycarbonylbut-3-enoate (CID 139724547) is sodium 3-dodecoxycarbonylbut-3-enoate.
What is the SMILES notation for sodium 3-dodecoxycarbonylbut-3-enoate?
The canonical SMILES for sodium 3-dodecoxycarbonylbut-3-enoate is C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 3-dodecoxycarbonylbut-3-enoate?
The InChIKey is HUJLFEKSMJQVAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30O4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2-14H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 3-dodecoxycarbonylbut-3-enoate?
sodium 3-dodecoxycarbonylbut-3-enoate has a molecular weight of 320.41 g/mol, XLogP of 0.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-dodecoxycarbonylbut-3-enoate is sourced from PubChem (CID 139724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).