CID 57413509

C14H21BP — CID 57413509

IUPAC—
SMILESC#CCC1(P(C)C(C)(C)C)C=CCC=C1.[B]
InChIInChI=1S/C14H21P.B/c1-6-10-14(11-8-7-9-12-14)15(5)13(2,3)4;/h1,8-9,11-12H,7,10H2,2-5H3;
InChIKeyZHICUYORZNVQMN-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.79
Rot. Bonds2

About CID 57413509

CID 57413509 (PubChem CID 57413509) has the molecular formula C14H21BP and a molecular weight of 231.11 g/mol.

Molecular Properties

Compound NameCID 57413509
PubChem CID57413509
Molecular FormulaC14H21BP
Molecular Weight231.11 g/mol
Exact Mass231.15
IUPAC Name—
SMILESC#CCC1(P(C)C(C)(C)C)C=CCC=C1.[B]
InChIInChI=1S/C14H21P.B/c1-6-10-14(11-8-7-9-12-14)15(5)13(2,3)4;/h1,8-9,11-12H,7,10H2,2-5H3;
InChIKeyZHICUYORZNVQMN-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57413509?
The IUPAC name of CID 57413509 (CID 57413509) is not available.
What is the SMILES notation for CID 57413509?
The canonical SMILES for CID 57413509 is C#CCC1(P(C)C(C)(C)C)C=CCC=C1.[B].
What is the InChIKey of CID 57413509?
The InChIKey is ZHICUYORZNVQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21P.B/c1-6-10-14(11-8-7-9-12-14)15(5)13(2,3)4;/h1,8-9,11-12H,7,10H2,2-5H3;.
What are the key properties of CID 57413509?
CID 57413509 has a molecular weight of 231.11 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57413509 is sourced from PubChem (CID 57413509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).