1-heptyladamantane

C17H30 — CID 12572515

IUPAC1-heptyladamantane
SMILESCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30/c1-2-3-4-5-6-7-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3
InChIKeyNLPVKAQKNTZLIT-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.56
Rot. Bonds6

About 1-heptyladamantane

1-heptyladamantane (PubChem CID 12572515) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-heptyladamantane.

Molecular Properties

Compound Name1-heptyladamantane
PubChem CID12572515
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name1-heptyladamantane
SMILESCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30/c1-2-3-4-5-6-7-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3
InChIKeyNLPVKAQKNTZLIT-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 1-heptyladamantane?
The IUPAC name of 1-heptyladamantane (CID 12572515) is 1-heptyladamantane.
What is the SMILES notation for 1-heptyladamantane?
The canonical SMILES for 1-heptyladamantane is CCCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-heptyladamantane?
The InChIKey is NLPVKAQKNTZLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-2-3-4-5-6-7-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3.
What are the key properties of 1-heptyladamantane?
1-heptyladamantane has a molecular weight of 234.43 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyladamantane is sourced from PubChem (CID 12572515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).