CID 12740732

C28H32 — CID 12740732

IUPAC—
SMILESCC1(C)C#CC#CC2(C3CCCCC32)C2(C#CC#CC1(C)C)C1CCCCC12
InChIInChI=1S/C28H32/c1-25(2)17-9-11-19-27(21-13-5-6-14-22(21)27)28(20-12-10-18-26(25,3)4)23-15-7-8-16-24(23)28/h21-24H,5-8,13-16H2,1-4H3
InChIKeyCXLCTELZVGCBSO-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.68
Rot. Bonds

About CID 12740732

CID 12740732 (PubChem CID 12740732) has the molecular formula C28H32 and a molecular weight of 368.56 g/mol.

Molecular Properties

Compound NameCID 12740732
PubChem CID12740732
Molecular FormulaC28H32
Molecular Weight368.56 g/mol
Exact Mass368.25
IUPAC Name—
SMILESCC1(C)C#CC#CC2(C3CCCCC32)C2(C#CC#CC1(C)C)C1CCCCC12
InChIInChI=1S/C28H32/c1-25(2)17-9-11-19-27(21-13-5-6-14-22(21)27)28(20-12-10-18-26(25,3)4)23-15-7-8-16-24(23)28/h21-24H,5-8,13-16H2,1-4H3
InChIKeyCXLCTELZVGCBSO-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 12740732?
The IUPAC name of CID 12740732 (CID 12740732) is not available.
What is the SMILES notation for CID 12740732?
The canonical SMILES for CID 12740732 is CC1(C)C#CC#CC2(C3CCCCC32)C2(C#CC#CC1(C)C)C1CCCCC12.
What is the InChIKey of CID 12740732?
The InChIKey is CXLCTELZVGCBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32/c1-25(2)17-9-11-19-27(21-13-5-6-14-22(21)27)28(20-12-10-18-26(25,3)4)23-15-7-8-16-24(23)28/h21-24H,5-8,13-16H2,1-4H3.
What are the key properties of CID 12740732?
CID 12740732 has a molecular weight of 368.56 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12740732 is sourced from PubChem (CID 12740732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).