4-octylspiro[4.5]decane

C18H34 — CID 139968258

IUPAC4-octylspiro[4.5]decane
SMILESCCCCCCCCC1CCCC12CCCCC2
InChIInChI=1S/C18H34/c1-2-3-4-5-6-8-12-17-13-11-16-18(17)14-9-7-10-15-18/h17H,2-16H2,1H3
InChIKeyRQCGQKUTVVDDCE-UHFFFAOYSA-N
MW250.47 g/mol
LogP6.49
Rot. Bonds7

About 4-octylspiro[4.5]decane

4-octylspiro[4.5]decane (PubChem CID 139968258) has the molecular formula C18H34 and a molecular weight of 250.47 g/mol. Its IUPAC name is 4-octylspiro[4.5]decane.

Molecular Properties

Compound Name4-octylspiro[4.5]decane
PubChem CID139968258
Molecular FormulaC18H34
Molecular Weight250.47 g/mol
Exact Mass250.27
IUPAC Name4-octylspiro[4.5]decane
SMILESCCCCCCCCC1CCCC12CCCCC2
InChIInChI=1S/C18H34/c1-2-3-4-5-6-8-12-17-13-11-16-18(17)14-9-7-10-15-18/h17H,2-16H2,1H3
InChIKeyRQCGQKUTVVDDCE-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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phosphane;1,1,2-trihexyl-6-octylcyclohexane
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spiro[5.5]undecan-5-ylmethyl octadecanoate
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CID 54188835
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
3-dodecyl-2,2,6,6-tetramethylpiperidine
CID 173069280
2-hexyl-1-[2-hexyl-1-(2-methylpropyl)cyclohexyl]sulfinyl-1-(2-methylpropyl)cyclohexane
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tetradecylcycloundecane
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Frequently Asked Questions

What is the IUPAC name of 4-octylspiro[4.5]decane?
The IUPAC name of 4-octylspiro[4.5]decane (CID 139968258) is 4-octylspiro[4.5]decane.
What is the SMILES notation for 4-octylspiro[4.5]decane?
The canonical SMILES for 4-octylspiro[4.5]decane is CCCCCCCCC1CCCC12CCCCC2.
What is the InChIKey of 4-octylspiro[4.5]decane?
The InChIKey is RQCGQKUTVVDDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34/c1-2-3-4-5-6-8-12-17-13-11-16-18(17)14-9-7-10-15-18/h17H,2-16H2,1H3.
What are the key properties of 4-octylspiro[4.5]decane?
4-octylspiro[4.5]decane has a molecular weight of 250.47 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylspiro[4.5]decane is sourced from PubChem (CID 139968258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).