CID 177036023

C18H27BO — CID 177036023

IUPAC—
SMILES[B]C(/C=C\C)=C(/C=C)C1(O)C(C)CC2CC(C)CC1C2
InChIInChI=1S/C18H27BO/c1-5-7-17(19)16(6-2)18(20)13(4)10-14-8-12(3)9-15(18)11-14/h5-7,12-15,20H,2,8-11H2,1,3-4H3/b7-5-,17-16-
InChIKeySQNOGJRGDFTNRR-AMPHSWIQSA-N
MW270.23 g/mol
LogP3.99
Rot. Bonds3

About CID 177036023

CID 177036023 (PubChem CID 177036023) has the molecular formula C18H27BO and a molecular weight of 270.23 g/mol.

Molecular Properties

Compound NameCID 177036023
PubChem CID177036023
Molecular FormulaC18H27BO
Molecular Weight270.23 g/mol
Exact Mass270.22
IUPAC Name—
SMILES[B]C(/C=C\C)=C(/C=C)C1(O)C(C)CC2CC(C)CC1C2
InChIInChI=1S/C18H27BO/c1-5-7-17(19)16(6-2)18(20)13(4)10-14-8-12(3)9-15(18)11-14/h5-7,12-15,20H,2,8-11H2,1,3-4H3/b7-5-,17-16-
InChIKeySQNOGJRGDFTNRR-AMPHSWIQSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177036023?
The IUPAC name of CID 177036023 (CID 177036023) is not available.
What is the SMILES notation for CID 177036023?
The canonical SMILES for CID 177036023 is [B]C(/C=C\C)=C(/C=C)C1(O)C(C)CC2CC(C)CC1C2.
What is the InChIKey of CID 177036023?
The InChIKey is SQNOGJRGDFTNRR-AMPHSWIQSA-N. The full InChI is InChI=1S/C18H27BO/c1-5-7-17(19)16(6-2)18(20)13(4)10-14-8-12(3)9-15(18)11-14/h5-7,12-15,20H,2,8-11H2,1,3-4H3/b7-5-,17-16-.
What are the key properties of CID 177036023?
CID 177036023 has a molecular weight of 270.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177036023 is sourced from PubChem (CID 177036023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).