CID 162408524

C18H29BN2O — CID 162408524

IUPAC—
SMILESCC(=O)C([B-]c1n(C)cc[n+]1C)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H29BN2O/c1-13-8-7-9-18(3,4)15(13)12-16(14(2)22)19-17-20(5)10-11-21(17)6/h10-11,16H,7-9,12H2,1-6H3
InChIKeyNVXJYXZWBDKCTL-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.47
Rot. Bonds5

About CID 162408524

CID 162408524 (PubChem CID 162408524) has the molecular formula C18H29BN2O and a molecular weight of 300.26 g/mol.

Molecular Properties

Compound NameCID 162408524
PubChem CID162408524
Molecular FormulaC18H29BN2O
Molecular Weight300.26 g/mol
Exact Mass300.24
IUPAC Name—
SMILESCC(=O)C([B-]c1n(C)cc[n+]1C)CC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H29BN2O/c1-13-8-7-9-18(3,4)15(13)12-16(14(2)22)19-17-20(5)10-11-21(17)6/h10-11,16H,7-9,12H2,1-6H3
InChIKeyNVXJYXZWBDKCTL-UHFFFAOYSA-N
XLogP2.47
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
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CID 162407125
CID 177444752
CID 177444752
4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
CID 126551416
[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-en-1-amine
CID 53361964
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
1-(3-chlorophenyl)-2-(2,6,6-trimethylcyclohexen-1-yl)ethanone
CID 71582008
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
[(E)-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl] acetate
CID 6441874

Frequently Asked Questions

What is the IUPAC name of CID 162408524?
The IUPAC name of CID 162408524 (CID 162408524) is not available.
What is the SMILES notation for CID 162408524?
The canonical SMILES for CID 162408524 is CC(=O)C([B-]c1n(C)cc[n+]1C)CC1=C(C)CCCC1(C)C.
What is the InChIKey of CID 162408524?
The InChIKey is NVXJYXZWBDKCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O/c1-13-8-7-9-18(3,4)15(13)12-16(14(2)22)19-17-20(5)10-11-21(17)6/h10-11,16H,7-9,12H2,1-6H3.
What are the key properties of CID 162408524?
CID 162408524 has a molecular weight of 300.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162408524 is sourced from PubChem (CID 162408524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).