9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate

C18H29BrO2 — CID 101135131

IUPAC9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
SMILESO=C(CCCC1C=CC=C1)OCCCCCCCCCBr
InChIInChI=1S/C18H29BrO2/c19-15-8-4-2-1-3-5-9-16-21-18(20)14-10-13-17-11-6-7-12-17/h6-7,11-12,17H,1-5,8-10,13-16H2
InChIKeyQSHLFMNQUSTCBQ-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.57
Rot. Bonds13

About 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate

9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate (PubChem CID 101135131) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate.

Molecular Properties

Compound Name9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
PubChem CID101135131
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
SMILESO=C(CCCC1C=CC=C1)OCCCCCCCCCBr
InChIInChI=1S/C18H29BrO2/c19-15-8-4-2-1-3-5-9-16-21-18(20)14-10-13-17-11-6-7-12-17/h6-7,11-12,17H,1-5,8-10,13-16H2
InChIKeyQSHLFMNQUSTCBQ-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
10-bromodecyl 8-bromooctanoate
CID 71420607
bis(4-bromobutyl) butanedioate
CID 90257094
5-(5-bromopentyl)cyclopenta-1,3-diene
CID 101201216
11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
CID 11986807
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
9-hydroxynonyl 8-bromooctanoate
CID 71420603
nonyl 7-bromoheptanoate
CID 167312747
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021

Frequently Asked Questions

What is the IUPAC name of 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate?
The IUPAC name of 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate (CID 101135131) is 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate.
What is the SMILES notation for 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate?
The canonical SMILES for 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate is O=C(CCCC1C=CC=C1)OCCCCCCCCCBr.
What is the InChIKey of 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate?
The InChIKey is QSHLFMNQUSTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2/c19-15-8-4-2-1-3-5-9-16-21-18(20)14-10-13-17-11-6-7-12-17/h6-7,11-12,17H,1-5,8-10,13-16H2.
What are the key properties of 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate?
9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate has a molecular weight of 357.33 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate is sourced from PubChem (CID 101135131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).