bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide

C26H34BrIO6 — CID 158018950

IUPACbromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide
SMILESBrC1CCCC1.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.I
InChIInChI=1S/C13H16O3.C8H8O3.C5H9Br.HI/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;6-5-3-1-2-4-5;/h6-9,11H,2-5H2,1H3;2-5,10H,1H3;5H,1-4H2;1H
InChIKeyBRVADKJBNQDNEE-UHFFFAOYSA-N
MW649.36 g/mol
LogP6.98
Rot. Bonds6

About bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide

bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide (PubChem CID 158018950) has the molecular formula C26H34BrIO6 and a molecular weight of 649.36 g/mol. Its IUPAC name is bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide.

Molecular Properties

Compound Namebromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide
PubChem CID158018950
Molecular FormulaC26H34BrIO6
Molecular Weight649.36 g/mol
Exact Mass648.06
IUPAC Namebromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide
SMILESBrC1CCCC1.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.I
InChIInChI=1S/C13H16O3.C8H8O3.C5H9Br.HI/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;6-5-3-1-2-4-5;/h6-9,11H,2-5H2,1H3;2-5,10H,1H3;5H,1-4H2;1H
InChIKeyBRVADKJBNQDNEE-UHFFFAOYSA-N
XLogP6.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.36
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxycyclohexyl)oxy-4-methoxybenzaldehyde
CID 60883976
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
CID 158038981
CID 158038981
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
(NZ)-N-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enylidene]hydroxylamine
CID 10106724
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
2-cyclopentyloxy-1-methoxy-4-[(E)-2-nitrosoethenyl]benzene
CID 89146119
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
CID 53318628
ethyl (Z)-2-bromo-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoate
CID 11462803
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789

Frequently Asked Questions

What is the IUPAC name of bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide?
The IUPAC name of bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide (CID 158018950) is bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide.
What is the SMILES notation for bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide?
The canonical SMILES for bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide is BrC1CCCC1.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.I.
What is the InChIKey of bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide?
The InChIKey is BRVADKJBNQDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C8H8O3.C5H9Br.HI/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;6-5-3-1-2-4-5;/h6-9,11H,2-5H2,1H3;2-5,10H,1H3;5H,1-4H2;1H.
What are the key properties of bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide?
bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide has a molecular weight of 649.36 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromocyclopentane;3-cyclopentyloxy-4-methoxybenzaldehyde;3-hydroxy-4-methoxybenzaldehyde;hydroiodide is sourced from PubChem (CID 158018950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).