calcium bis(hept-2-enoate)

C14H22CaO4 — CID 141143408

IUPACcalcium bis(hept-2-enoate)
SMILESCCCCC=CC(=O)[O-].CCCCC=CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H12O2.Ca/c2*1-2-3-4-5-6-7(8)9;/h2*5-6H,2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyDVBSYHYRDWBTPS-UHFFFAOYSA-L
MW294.40 g/mol
LogP0.58
Rot. Bonds8

About calcium bis(hept-2-enoate)

calcium bis(hept-2-enoate) (PubChem CID 141143408) has the molecular formula C14H22CaO4 and a molecular weight of 294.40 g/mol. Its IUPAC name is calcium bis(hept-2-enoate).

Molecular Properties

Compound Namecalcium bis(hept-2-enoate)
PubChem CID141143408
Molecular FormulaC14H22CaO4
Molecular Weight294.40 g/mol
Exact Mass294.11
IUPAC Namecalcium bis(hept-2-enoate)
SMILESCCCCC=CC(=O)[O-].CCCCC=CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H12O2.Ca/c2*1-2-3-4-5-6-7(8)9;/h2*5-6H,2-4H2,1H3,(H,8,9);/q;;+2/p-2
InChIKeyDVBSYHYRDWBTPS-UHFFFAOYSA-L
XLogP0.58
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.58
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

neodymium(3+);tris(oct-2-enoate)
CID 158634826
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
azanium dec-2-enoate
CID 162335967
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408
diazanium;ethanolate;undec-2-enoate
CID 141132722
hept-2-enoyl fluoride
CID 162347019
CID 158204021
CID 158204021
methane;oct-3-en-2-one
CID 175702789
(2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 21145301
bismuth bis((2E,4E)-dodeca-2,4-dienoate)
CID 6433559

Frequently Asked Questions

What is the IUPAC name of calcium bis(hept-2-enoate)?
The IUPAC name of calcium bis(hept-2-enoate) (CID 141143408) is calcium bis(hept-2-enoate).
What is the SMILES notation for calcium bis(hept-2-enoate)?
The canonical SMILES for calcium bis(hept-2-enoate) is CCCCC=CC(=O)[O-].CCCCC=CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(hept-2-enoate)?
The InChIKey is DVBSYHYRDWBTPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O2.Ca/c2*1-2-3-4-5-6-7(8)9;/h2*5-6H,2-4H2,1H3,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(hept-2-enoate)?
calcium bis(hept-2-enoate) has a molecular weight of 294.40 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(hept-2-enoate) is sourced from PubChem (CID 141143408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).