CID 172691644

C7H16CaO2 — CID 172691644

IUPAC—
SMILESCCCCCCC(O)O.[Ca]
InChIInChI=1S/C7H16O2.Ca/c1-2-3-4-5-6-7(8)9;/h7-9H,2-6H2,1H3;
InChIKeyBTJUCLAOTNNXTJ-UHFFFAOYSA-N
MW172.28 g/mol
LogP0.89
Rot. Bonds5

About CID 172691644

CID 172691644 (PubChem CID 172691644) has the molecular formula C7H16CaO2 and a molecular weight of 172.28 g/mol.

Molecular Properties

Compound NameCID 172691644
PubChem CID172691644
Molecular FormulaC7H16CaO2
Molecular Weight172.28 g/mol
Exact Mass172.08
IUPAC Name—
SMILESCCCCCCC(O)O.[Ca]
InChIInChI=1S/C7H16O2.Ca/c1-2-3-4-5-6-7(8)9;/h7-9H,2-6H2,1H3;
InChIKeyBTJUCLAOTNNXTJ-UHFFFAOYSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
methoxymethane;tridecane-1,1-diol
CID 18004105
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
5-sulfanylhexadecane-1,1-diol
CID 57290183
CID 172720711
CID 172720711
hexane-1,1-diol carbonate
CID 22286932
4-decyltetradecane-1,1-diol
CID 171774122
octane-1,1,8,8-tetrol
CID 88519685

Frequently Asked Questions

What is the IUPAC name of CID 172691644?
The IUPAC name of CID 172691644 (CID 172691644) is not available.
What is the SMILES notation for CID 172691644?
The canonical SMILES for CID 172691644 is CCCCCCC(O)O.[Ca].
What is the InChIKey of CID 172691644?
The InChIKey is BTJUCLAOTNNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.Ca/c1-2-3-4-5-6-7(8)9;/h7-9H,2-6H2,1H3;.
What are the key properties of CID 172691644?
CID 172691644 has a molecular weight of 172.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172691644 is sourced from PubChem (CID 172691644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).