CID 159833518

C23H38B — CID 159833518

IUPAC—
SMILESC=C=CC=C.C=CCCCC(C)C=C.C=CCCCC=CCC.[B]
InChIInChI=1S/2C9H16.C5H6.B/c1-4-6-7-8-9(3)5-2;1-3-5-7-9-8-6-4-2;1-3-5-4-2;/h4-5,9H,1-2,6-8H2,3H3;3,6,8H,1,4-5,7,9H2,2H3;3,5H,1-2H2;
InChIKeySVWAJXXQFWQTLQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP7.61
Rot. Bonds11

About CID 159833518

CID 159833518 (PubChem CID 159833518) has the molecular formula C23H38B and a molecular weight of 325.37 g/mol.

Molecular Properties

Compound NameCID 159833518
PubChem CID159833518
Molecular FormulaC23H38B
Molecular Weight325.37 g/mol
Exact Mass325.31
IUPAC Name—
SMILESC=C=CC=C.C=CCCCC(C)C=C.C=CCCCC=CCC.[B]
InChIInChI=1S/2C9H16.C5H6.B/c1-4-6-7-8-9(3)5-2;1-3-5-7-9-8-6-4-2;1-3-5-4-2;/h4-5,9H,1-2,6-8H2,3H3;3,6,8H,1,4-5,7,9H2,2H3;3,5H,1-2H2;
InChIKeySVWAJXXQFWQTLQ-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.37
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyltrideca-1,7-diene
CID 173000004
trideca-1,10-diene
CID 54351837
hexadeca-1,5,13-triene
CID 174048718
(5Z,9E)-dodeca-1,5,9-triene
CID 173147853
8-methylnon-3-ene
CID 54424784
(3S)-3-methylhepta-1,6-diene
CID 145257056
ethene;octa-1,5-diene
CID 175164046
dodeca-1,6,11-triene
CID 548864
(6E,10Z)-hexadeca-1,6,10-triene
CID 5365621
tricosa-1,6-diene
CID 175196703
8-methyldec-3-ene
CID 54115614
(3E,8E,15E,20E)-12-propan-2-yltricosa-3,8,15,20-tetraene
CID 177270175

Frequently Asked Questions

What is the IUPAC name of CID 159833518?
The IUPAC name of CID 159833518 (CID 159833518) is not available.
What is the SMILES notation for CID 159833518?
The canonical SMILES for CID 159833518 is C=C=CC=C.C=CCCCC(C)C=C.C=CCCCC=CCC.[B].
What is the InChIKey of CID 159833518?
The InChIKey is SVWAJXXQFWQTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16.C5H6.B/c1-4-6-7-8-9(3)5-2;1-3-5-7-9-8-6-4-2;1-3-5-4-2;/h4-5,9H,1-2,6-8H2,3H3;3,6,8H,1,4-5,7,9H2,2H3;3,5H,1-2H2;.
What are the key properties of CID 159833518?
CID 159833518 has a molecular weight of 325.37 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159833518 is sourced from PubChem (CID 159833518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).