(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal

C14H17BrO — CID 134956868

IUPAC(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
SMILESC=CC[C@@](C=O)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C14H17BrO/c1-4-9-14(10-16,11(2)3)12-5-7-13(15)8-6-12/h4-8,10-11H,1,9H2,2-3H3/t14-/m0/s1
InChIKeyAOYQUDRQUVXTAW-AWEZNQCLSA-N
MW281.19 g/mol
LogP4.12
Rot. Bonds5

About (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal

(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal (PubChem CID 134956868) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
PubChem CID134956868
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
SMILESC=CC[C@@](C=O)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C14H17BrO/c1-4-9-14(10-16,11(2)3)12-5-7-13(15)8-6-12/h4-8,10-11H,1,9H2,2-3H3/t14-/m0/s1
InChIKeyAOYQUDRQUVXTAW-AWEZNQCLSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
CID 138970188
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CID 138969388
1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
CID 57289351
2-(4-bromophenyl)-1,1,1-trifluoropent-4-en-2-ol
CID 121006575
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
2-(4-bromophenyl)-2-ethylbutanal
CID 86672302
(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal
CID 122207564
1-[2,2-bis(4-bromophenyl)pent-4-enoxy]-2,2,6,6-tetramethylpiperidine
CID 164679533
1-bromo-4-[4-[4-methyl-2-[4-(4-methylphenyl)phenyl]pentan-2-yl]phenyl]benzene
CID 71135292
2-bromo-2-prop-2-enylpent-4-enal
CID 174833072
1,4-bis(4-prop-2-enylhepta-1,6-dien-4-yl)benzene
CID 12066232
1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
CID 68723462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal (CID 134956868) is (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal is C=CC[C@@](C=O)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal?
The InChIKey is AOYQUDRQUVXTAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrO/c1-4-9-14(10-16,11(2)3)12-5-7-13(15)8-6-12/h4-8,10-11H,1,9H2,2-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal?
(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal has a molecular weight of 281.19 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal is sourced from PubChem (CID 134956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).