calcium;hydride;2-methylhexanoic acid

C7H16CaO2 — CID 173227921

IUPACcalcium;hydride;2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H14O2.Ca.2H/c1-3-4-5-6(2)7(8)9;;;/h6H,3-5H2,1-2H3,(H,8,9);;;/q;+2;2*-1
InChIKeyPSFIPHBHQAEPBM-UHFFFAOYSA-N
MW172.28 g/mol
LogP1.74
Rot. Bonds4

About calcium;hydride;2-methylhexanoic acid

calcium;hydride;2-methylhexanoic acid (PubChem CID 173227921) has the molecular formula C7H16CaO2 and a molecular weight of 172.28 g/mol. Its IUPAC name is calcium;hydride;2-methylhexanoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-methylhexanoic acid
PubChem CID173227921
Molecular FormulaC7H16CaO2
Molecular Weight172.28 g/mol
Exact Mass172.08
IUPAC Namecalcium;hydride;2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H14O2.Ca.2H/c1-3-4-5-6(2)7(8)9;;;/h6H,3-5H2,1-2H3,(H,8,9);;;/q;+2;2*-1
InChIKeyPSFIPHBHQAEPBM-UHFFFAOYSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methylhexanoic acid;2-methylhexan-1-ol
CID 91342233
2-methyl-6-oxodecanoic acid
CID 22217196
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,11-dimethylhexadecanoic acid
CID 22251936
2-methylhexanoic acid;thiophene
CID 174580126
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
CID 159174397
CID 159174397
2-(pentan-2-ylamino)hexanoic acid
CID 103231809

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-methylhexanoic acid?
The IUPAC name of calcium;hydride;2-methylhexanoic acid (CID 173227921) is calcium;hydride;2-methylhexanoic acid.
What is the SMILES notation for calcium;hydride;2-methylhexanoic acid?
The canonical SMILES for calcium;hydride;2-methylhexanoic acid is CCCCC(C)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-methylhexanoic acid?
The InChIKey is PSFIPHBHQAEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.Ca.2H/c1-3-4-5-6(2)7(8)9;;;/h6H,3-5H2,1-2H3,(H,8,9);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-methylhexanoic acid?
calcium;hydride;2-methylhexanoic acid has a molecular weight of 172.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-methylhexanoic acid is sourced from PubChem (CID 173227921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).