CID 162407640

C21H42BO2P — CID 162407640

IUPAC—
SMILESCCCC/C=C/C([B-][P+](CCCC)(CCCC)CCCC)C(=O)OC
InChIInChI=1S/C21H42BO2P/c1-6-10-14-15-16-20(21(23)24-5)22-25(17-11-7-2,18-12-8-3)19-13-9-4/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+
InChIKeySDXSHCBTPWKQON-FOCLMDBBSA-N
MW368.35 g/mol
LogP6.73
Rot. Bonds16

About CID 162407640

CID 162407640 (PubChem CID 162407640) has the molecular formula C21H42BO2P and a molecular weight of 368.35 g/mol.

Molecular Properties

Compound NameCID 162407640
PubChem CID162407640
Molecular FormulaC21H42BO2P
Molecular Weight368.35 g/mol
Exact Mass368.30
IUPAC Name—
SMILESCCCC/C=C/C([B-][P+](CCCC)(CCCC)CCCC)C(=O)OC
InChIInChI=1S/C21H42BO2P/c1-6-10-14-15-16-20(21(23)24-5)22-25(17-11-7-2,18-12-8-3)19-13-9-4/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+
InChIKeySDXSHCBTPWKQON-FOCLMDBBSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2R)-2-acetyloxyhexadec-3-enoate
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methyl (E)-3-methylnon-4-enoate
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methyl (E)-2-aminododec-6-enoate
CID 175078394
(E)-2-methoxyundec-6-enamide
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(E)-2-butyloct-3-enoic acid;methyl hexanoate
CID 175934998
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
5-amino-4-oxoundec-6-enoic acid
CID 173122759
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040

Frequently Asked Questions

What is the IUPAC name of CID 162407640?
The IUPAC name of CID 162407640 (CID 162407640) is not available.
What is the SMILES notation for CID 162407640?
The canonical SMILES for CID 162407640 is CCCC/C=C/C([B-][P+](CCCC)(CCCC)CCCC)C(=O)OC.
What is the InChIKey of CID 162407640?
The InChIKey is SDXSHCBTPWKQON-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H42BO2P/c1-6-10-14-15-16-20(21(23)24-5)22-25(17-11-7-2,18-12-8-3)19-13-9-4/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+.
What are the key properties of CID 162407640?
CID 162407640 has a molecular weight of 368.35 g/mol, XLogP of 6.73, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162407640 is sourced from PubChem (CID 162407640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).