16-bromohexadec-2-enoic acid

C16H29BrO2 — CID 71334756

IUPAC16-bromohexadec-2-enoic acid
SMILESO=C(O)C=CCCCCCCCCCCCCCBr
InChIInChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14H,1-11,13,15H2,(H,18,19)
InChIKeyPIPULDNJZHQUAP-UHFFFAOYSA-N
MW333.31 g/mol
LogP5.70
Rot. Bonds14

About 16-bromohexadec-2-enoic acid

16-bromohexadec-2-enoic acid (PubChem CID 71334756) has the molecular formula C16H29BrO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 16-bromohexadec-2-enoic acid.

Molecular Properties

Compound Name16-bromohexadec-2-enoic acid
PubChem CID71334756
Molecular FormulaC16H29BrO2
Molecular Weight333.31 g/mol
Exact Mass332.14
IUPAC Name16-bromohexadec-2-enoic acid
SMILESO=C(O)C=CCCCCCCCCCCCCCBr
InChIInChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14H,1-11,13,15H2,(H,18,19)
InChIKeyPIPULDNJZHQUAP-UHFFFAOYSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.70
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-bromohexadec-2-enoic acid?
The IUPAC name of 16-bromohexadec-2-enoic acid (CID 71334756) is 16-bromohexadec-2-enoic acid.
What is the SMILES notation for 16-bromohexadec-2-enoic acid?
The canonical SMILES for 16-bromohexadec-2-enoic acid is O=C(O)C=CCCCCCCCCCCCCCBr.
What is the InChIKey of 16-bromohexadec-2-enoic acid?
The InChIKey is PIPULDNJZHQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14H,1-11,13,15H2,(H,18,19).
What are the key properties of 16-bromohexadec-2-enoic acid?
16-bromohexadec-2-enoic acid has a molecular weight of 333.31 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromohexadec-2-enoic acid is sourced from PubChem (CID 71334756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).