calcium;hydride;3-methylhept-5-en-2-one

C8H16CaO — CID 175109385

IUPACcalcium;hydride;3-methylhept-5-en-2-one
SMILESCC=CCC(C)C(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H14O.Ca.2H/c1-4-5-6-7(2)8(3)9;;;/h4-5,7H,6H2,1-3H3;;;/q;+2;2*-1
InChIKeyBBTYDBLYZFYLFR-UHFFFAOYSA-N
MW168.29 g/mol
LogP2.02
Rot. Bonds3

About calcium;hydride;3-methylhept-5-en-2-one

calcium;hydride;3-methylhept-5-en-2-one (PubChem CID 175109385) has the molecular formula C8H16CaO and a molecular weight of 168.29 g/mol. Its IUPAC name is calcium;hydride;3-methylhept-5-en-2-one.

Molecular Properties

Compound Namecalcium;hydride;3-methylhept-5-en-2-one
PubChem CID175109385
Molecular FormulaC8H16CaO
Molecular Weight168.29 g/mol
Exact Mass168.08
IUPAC Namecalcium;hydride;3-methylhept-5-en-2-one
SMILESCC=CCC(C)C(C)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H14O.Ca.2H/c1-4-5-6-7(2)8(3)9;;;/h4-5,7H,6H2,1-3H3;;;/q;+2;2*-1
InChIKeyBBTYDBLYZFYLFR-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methylhex-4-enamide
CID 126589197
(E)-7-hydroxy-3-methylhept-5-en-2-one
CID 131243223
4-methyloct-6-en-3-one
CID 73301984
(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione
CID 173380508
(E)-7-methoxy-3-methylhept-5-en-2-one
CID 59550367
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
2-methylpropyl 2-methylhex-4-enoate
CID 141352249
4-methyloct-6-en-2-one
CID 54170853
(Z,3S,5R)-3-ethyl-4,5-dimethylnon-7-en-2-one
CID 90350771
(E)-2,4-dimethyloct-6-enoic acid
CID 155168823
5,6,7-trimethyldeca-2,6-diene
CID 123505419
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;3-methylhept-5-en-2-one?
The IUPAC name of calcium;hydride;3-methylhept-5-en-2-one (CID 175109385) is calcium;hydride;3-methylhept-5-en-2-one.
What is the SMILES notation for calcium;hydride;3-methylhept-5-en-2-one?
The canonical SMILES for calcium;hydride;3-methylhept-5-en-2-one is CC=CCC(C)C(C)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-methylhept-5-en-2-one?
The InChIKey is BBTYDBLYZFYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.Ca.2H/c1-4-5-6-7(2)8(3)9;;;/h4-5,7H,6H2,1-3H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-methylhept-5-en-2-one?
calcium;hydride;3-methylhept-5-en-2-one has a molecular weight of 168.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-methylhept-5-en-2-one is sourced from PubChem (CID 175109385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).