12-(4-bromobutoxy)tricosa-1,22-diene

C27H51BrO — CID 123727826

IUPAC12-(4-bromobutoxy)tricosa-1,22-diene
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)OCCCCBr
InChIInChI=1S/C27H51BrO/c1-3-5-7-9-11-13-15-17-19-23-27(29-26-22-21-25-28)24-20-18-16-14-12-10-8-6-4-2/h3-4,27H,1-2,5-26H2
InChIKeyNZNBBLJIOPBGKS-UHFFFAOYSA-N
MW471.61 g/mol
LogP9.94
Rot. Bonds25

About 12-(4-bromobutoxy)tricosa-1,22-diene

12-(4-bromobutoxy)tricosa-1,22-diene (PubChem CID 123727826) has the molecular formula C27H51BrO and a molecular weight of 471.61 g/mol. Its IUPAC name is 12-(4-bromobutoxy)tricosa-1,22-diene.

Molecular Properties

Compound Name12-(4-bromobutoxy)tricosa-1,22-diene
PubChem CID123727826
Molecular FormulaC27H51BrO
Molecular Weight471.61 g/mol
Exact Mass470.31
IUPAC Name12-(4-bromobutoxy)tricosa-1,22-diene
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)OCCCCBr
InChIInChI=1S/C27H51BrO/c1-3-5-7-9-11-13-15-17-19-23-27(29-26-22-21-25-28)24-20-18-16-14-12-10-8-6-4-2/h3-4,27H,1-2,5-26H2
InChIKeyNZNBBLJIOPBGKS-UHFFFAOYSA-N
XLogP9.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Prop-2-enyl-oxacycloheptadecane
CID 14681329
8-Bromo-2-ethenyl-oxacycloundecane
CID 90909390
2-Prop-2-enyl-oxacyclooctadecane
CID 134917704
2-[(E)-8-bromooct-7-enyl]oxirane
CID 135044790
3-Bromo-2-prop-2-enyloxepane
CID 11106848
4-(10-Bromodecyloxy)-1,6-heptadiene
CID 11078067
1-Bromo-8-hexa-1,5-dien-3-yloxyoctane
CID 19009398
1-Bromo-12-hexa-1,5-dien-3-yloxydodecane
CID 19009399
1-Bromo-8-hex-5-enoxyoctane
CID 19797899
1-Bromo-8-[(but-3-en-1-yl)oxy]octane
CID 19797909
3-(10-Bromodecyloxy)-1,5-hexadiene
CID 19917651
5-(10-Bromodecyloxy)-1,8-nonadiene
CID 19917656

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromobutoxy)tricosa-1,22-diene?
The IUPAC name of 12-(4-bromobutoxy)tricosa-1,22-diene (CID 123727826) is 12-(4-bromobutoxy)tricosa-1,22-diene.
What is the SMILES notation for 12-(4-bromobutoxy)tricosa-1,22-diene?
The canonical SMILES for 12-(4-bromobutoxy)tricosa-1,22-diene is C=CCCCCCCCCCC(CCCCCCCCCC=C)OCCCCBr.
What is the InChIKey of 12-(4-bromobutoxy)tricosa-1,22-diene?
The InChIKey is NZNBBLJIOPBGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51BrO/c1-3-5-7-9-11-13-15-17-19-23-27(29-26-22-21-25-28)24-20-18-16-14-12-10-8-6-4-2/h3-4,27H,1-2,5-26H2.
What are the key properties of 12-(4-bromobutoxy)tricosa-1,22-diene?
12-(4-bromobutoxy)tricosa-1,22-diene has a molecular weight of 471.61 g/mol, XLogP of 9.94, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromobutoxy)tricosa-1,22-diene is sourced from PubChem (CID 123727826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).