1-octadec-17-enyladamantane

C28H50 — CID 174144211

IUPAC1-octadec-17-enyladamantane
SMILESC=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22-25-19-26(23-28)21-27(20-25)24-28/h2,25-27H,1,3-24H2
InChIKeyXVAXYYRSFRPPMQ-UHFFFAOYSA-N
MW386.71 g/mol
LogP9.63
Rot. Bonds17

About 1-octadec-17-enyladamantane

1-octadec-17-enyladamantane (PubChem CID 174144211) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1-octadec-17-enyladamantane.

Molecular Properties

Compound Name1-octadec-17-enyladamantane
PubChem CID174144211
Molecular FormulaC28H50
Molecular Weight386.71 g/mol
Exact Mass386.39
IUPAC Name1-octadec-17-enyladamantane
SMILESC=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22-25-19-26(23-28)21-27(20-25)24-28/h2,25-27H,1,3-24H2
InChIKeyXVAXYYRSFRPPMQ-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octadec-17-enyladamantane?
The IUPAC name of 1-octadec-17-enyladamantane (CID 174144211) is 1-octadec-17-enyladamantane.
What is the SMILES notation for 1-octadec-17-enyladamantane?
The canonical SMILES for 1-octadec-17-enyladamantane is C=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-octadec-17-enyladamantane?
The InChIKey is XVAXYYRSFRPPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22-25-19-26(23-28)21-27(20-25)24-28/h2,25-27H,1,3-24H2.
What are the key properties of 1-octadec-17-enyladamantane?
1-octadec-17-enyladamantane has a molecular weight of 386.71 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-17-enyladamantane is sourced from PubChem (CID 174144211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).