(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid

C15H19BrO3 — CID 83958149

IUPAC(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
SMILESCCCOc1ccc(Br)cc1/C(=C/C(=O)O)CCC
InChIInChI=1S/C15H19BrO3/c1-3-5-11(9-15(17)18)13-10-12(16)6-7-14(13)19-8-4-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b11-9+
InChIKeyKYTYMSRRSATDJM-PKNBQFBNSA-N
MW327.22 g/mol
LogP4.51
Rot. Bonds7

About (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid

(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid (PubChem CID 83958149) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
PubChem CID83958149
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
SMILESCCCOc1ccc(Br)cc1/C(=C/C(=O)O)CCC
InChIInChI=1S/C15H19BrO3/c1-3-5-11(9-15(17)18)13-10-12(16)6-7-14(13)19-8-4-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b11-9+
InChIKeyKYTYMSRRSATDJM-PKNBQFBNSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
CID 83957950
(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
CID 83958144
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
5-bromo-2-nonoxybenzoic acid
CID 43129492
3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid (CID 83958149) is (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid is CCCOc1ccc(Br)cc1/C(=C/C(=O)O)CCC.
What is the InChIKey of (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid?
The InChIKey is KYTYMSRRSATDJM-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-3-5-11(9-15(17)18)13-10-12(16)6-7-14(13)19-8-4-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b11-9+.
What are the key properties of (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid?
(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid has a molecular weight of 327.22 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 83958149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).