zinc bis(3-dodecoxycarbonylbut-3-enoate)

C34H58O8Zn — CID 87411475

IUPACzinc bis(3-dodecoxycarbonylbut-3-enoate)
SMILESC=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/2C17H30O4.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2*2-14H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyQRTXABZHHDWROB-UHFFFAOYSA-L
MW660.22 g/mol
LogP6.29
Rot. Bonds28

About zinc bis(3-dodecoxycarbonylbut-3-enoate)

zinc bis(3-dodecoxycarbonylbut-3-enoate) (PubChem CID 87411475) has the molecular formula C34H58O8Zn and a molecular weight of 660.22 g/mol. Its IUPAC name is zinc bis(3-dodecoxycarbonylbut-3-enoate).

Molecular Properties

Compound Namezinc bis(3-dodecoxycarbonylbut-3-enoate)
PubChem CID87411475
Molecular FormulaC34H58O8Zn
Molecular Weight660.22 g/mol
Exact Mass658.34
IUPAC Namezinc bis(3-dodecoxycarbonylbut-3-enoate)
SMILESC=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/2C17H30O4.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2*2-14H2,1H3,(H,18,19);/q;;+2/p-2
InChIKeyQRTXABZHHDWROB-UHFFFAOYSA-L
XLogP6.29
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
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-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-dodecoxycarbonylbut-3-enoate)?
The IUPAC name of zinc bis(3-dodecoxycarbonylbut-3-enoate) (CID 87411475) is zinc bis(3-dodecoxycarbonylbut-3-enoate).
What is the SMILES notation for zinc bis(3-dodecoxycarbonylbut-3-enoate)?
The canonical SMILES for zinc bis(3-dodecoxycarbonylbut-3-enoate) is C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.C=C(CC(=O)[O-])C(=O)OCCCCCCCCCCCC.[Zn+2].
What is the InChIKey of zinc bis(3-dodecoxycarbonylbut-3-enoate)?
The InChIKey is QRTXABZHHDWROB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H30O4.Zn/c2*1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)15(2)14-16(18)19;/h2*2-14H2,1H3,(H,18,19);/q;;+2/p-2.
What are the key properties of zinc bis(3-dodecoxycarbonylbut-3-enoate)?
zinc bis(3-dodecoxycarbonylbut-3-enoate) has a molecular weight of 660.22 g/mol, XLogP of 6.29, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3-dodecoxycarbonylbut-3-enoate) is sourced from PubChem (CID 87411475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).