2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

C27H47BrO2 — CID 157453369

IUPAC2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCCC1CCC2CC(Br)CCC2C1.CCCC1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C14H24O2.C13H23Br/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10;1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h10-13H,2-9H2,1H3,(H,15,16);10-13H,2-9H2,1H3
InChIKeyBTBDAXIMQQSAIZ-UHFFFAOYSA-N
MW483.58 g/mol
LogP8.47
Rot. Bonds5

About 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 157453369) has the molecular formula C27H47BrO2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID157453369
Molecular FormulaC27H47BrO2
Molecular Weight483.58 g/mol
Exact Mass482.28
IUPAC Name2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESCCCC1CCC2CC(Br)CCC2C1.CCCC1CCC2CC(C(=O)O)CCC2C1
InChIInChI=1S/C14H24O2.C13H23Br/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10;1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h10-13H,2-9H2,1H3,(H,15,16);10-13H,2-9H2,1H3
InChIKeyBTBDAXIMQQSAIZ-UHFFFAOYSA-N
XLogP8.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 157453369) is 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is CCCC1CCC2CC(Br)CCC2C1.CCCC1CCC2CC(C(=O)O)CCC2C1.
What is the InChIKey of 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is BTBDAXIMQQSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C13H23Br/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10;1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h10-13H,2-9H2,1H3,(H,15,16);10-13H,2-9H2,1H3.
What are the key properties of 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 483.58 g/mol, XLogP of 8.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 157453369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).