CID 87750430

C6H14CaO — CID 87750430

IUPAC—
SMILESCCCCCCO.[Ca]
InChIInChI=1S/C6H14O.Ca/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;
InChIKeyKNTFECOIHYPVLO-UHFFFAOYSA-N
MW142.26 g/mol
LogP1.18
Rot. Bonds4

About CID 87750430

CID 87750430 (PubChem CID 87750430) has the molecular formula C6H14CaO and a molecular weight of 142.26 g/mol.

Molecular Properties

Compound NameCID 87750430
PubChem CID87750430
Molecular FormulaC6H14CaO
Molecular Weight142.26 g/mol
Exact Mass142.07
IUPAC Name—
SMILESCCCCCCO.[Ca]
InChIInChI=1S/C6H14O.Ca/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;
InChIKeyKNTFECOIHYPVLO-UHFFFAOYSA-N
XLogP1.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decane;decan-1-ol
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dohexacontan-1-ol
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dodecan-1-ol;tetradecan-1-ol
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decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
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nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151

Frequently Asked Questions

What is the IUPAC name of CID 87750430?
The IUPAC name of CID 87750430 (CID 87750430) is not available.
What is the SMILES notation for CID 87750430?
The canonical SMILES for CID 87750430 is CCCCCCO.[Ca].
What is the InChIKey of CID 87750430?
The InChIKey is KNTFECOIHYPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.Ca/c1-2-3-4-5-6-7;/h7H,2-6H2,1H3;.
What are the key properties of CID 87750430?
CID 87750430 has a molecular weight of 142.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87750430 is sourced from PubChem (CID 87750430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).